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PUBCHEM-ZINC00743995

MMsINC code: MMs02735888

Type: Neutral
Formula: C32H32N4O3
SMILES:   o1cccc1CN(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c
1ccccc1C
InChI:   InChI=1/C32H32N4O3/c1-22-11-5-8-17-27(22)36-29(19-28(34-36)32(2,3)4)33-30(37)21-35(20-24-14-10-18-39-24)31(38)26-16-9-13-23-12-6-7-15-25(23)26/h5-19H,20-21H2,1-4H3,(H,33,37)

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Potential Energy
Epot(MMFF94)=182.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.633 g/mol  logS: -8.36314  SlogP: 6.77192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306918  Sterimol/B1: 4.29922  Sterimol/B2: 5.94079  Sterimol/B3: 7.31085
  Sterimol/B4: 8.84294  Sterimol/L: 16.7679 
 
 Surface and Volume Properties
  Accessible surface: 836.125  Positive charged surface: 477.137  Negative charged surface: 352.442  Volume: 517.75
  Hydrophobic surface: 730.89  Hydrophilic surface: 105.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.