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CHEMSTAR-ZINC04048091

 MMsINC code: MMs01090426
Type: Tautomer
Formula: C32H40N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(=NC(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/h9-16,20,24,30-31H,7-8,17-19H2,1-6H3/t24-,30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.682 g/mol  logS: -5.93332  SlogP: 6.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958938  Sterimol/B1: 2.51467  Sterimol/B2: 3.88553  Sterimol/B3: 6.50677
  Sterimol/B4: 9.93663  Sterimol/L: 21.2876 
 
 Surface and Volume Properties
  Accessible surface: 826.128  Positive charged surface: 619.452  Negative charged surface: 206.676  Volume: 525.75
  Hydrophobic surface: 694.27  Hydrophilic surface: 131.858
 
 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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Parent related molecule:


MMs01090422
CHEMSTAR-ZINC04048091