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PUBCHEM-ZINC02066761

 MMsINC code: MMs02868614
Type: Neutral
Formula: C32H36N2O4
SMILES:   O(C(=O)c1cc(nc2c1cc(cc2)C)-c1nc2c(cc(cc2)C)c(c1)C(OCCC(C)C)=
O)CCC(C)C
InChI:   InChI=1/C32H36N2O4/c1-19(2)11-13-37-31(35)25-17-29(33-27-9-7-21(5)15-23(25)27)30-18-26(32(36)38-14-12-20(3)4)24-16-22(6)8-10-28(24)34-30/h7-10,15-20H,11-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.65 g/mol  logS: -9.75608  SlogP: 7.47264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129518  Sterimol/B1: 2.26727  Sterimol/B2: 3.24455  Sterimol/B3: 3.38559
  Sterimol/B4: 15.3901  Sterimol/L: 22.6594 
 
 Surface and Volume Properties
  Accessible surface: 927.895  Positive charged surface: 603.776  Negative charged surface: 312.935  Volume: 519.125
  Hydrophobic surface: 746.363  Hydrophilic surface: 181.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.