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CHEMSTAR-ZINC04048089

 MMsINC code: MMs01090414
Type: Neutral
Formula: C32H40N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCC(C)C)=O)C2c2ccc(N(CC
)CC)cc2)C1
InChI:   InChI=1/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,29-30H,7-8,17-19H2,1-6H3/t24-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.682 g/mol  logS: -5.93332  SlogP: 6.3157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122342  Sterimol/B1: 2.4998  Sterimol/B2: 7.08214  Sterimol/B3: 8.51015
  Sterimol/B4: 9.57286  Sterimol/L: 17.9137 
 
 Surface and Volume Properties
  Accessible surface: 866.921  Positive charged surface: 608.261  Negative charged surface: 258.661  Volume: 527.75
  Hydrophobic surface: 700.01  Hydrophilic surface: 166.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01090416
CHEMSTAR-ZINC04048089


MMs01090415
CHEMSTAR-ZINC04048089


MMs01090417
CHEMSTAR-ZINC04048089