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PUBCHEM-ZINC02908731

 MMsINC code: MMs02957773
Type: Neutral
Formula: C31H26N4O
SMILES:   O=C(N1CCN(CC1)c1ccccc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H26N4O/c36-31(35-20-18-34(19-21-35)26-14-8-3-9-15-26)25-16-17-27-28(22-25)33-30(24-12-6-2-7-13-24)29(32-27)23-10-4-1-5-11-23/h1-17,22H,18-21H2

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Potential Energy
Epot(MMFF94)=276.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.576 g/mol  logS: -7.38517  SlogP: 5.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884933  Sterimol/B1: 3.37441  Sterimol/B2: 3.57538  Sterimol/B3: 7.03411
  Sterimol/B4: 8.28327  Sterimol/L: 20.0717 
 
 Surface and Volume Properties
  Accessible surface: 769.73  Positive charged surface: 461.056  Negative charged surface: 304.091  Volume: 462
  Hydrophobic surface: 688.077  Hydrophilic surface: 81.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.