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COMGENEX-ZINC06689565

 MMsINC code: MMs01184699
Type: Neutral
Formula: C25H28ClN3O
SMILES:   Clc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C25H28ClN3O/c1-19-7-5-6-8-21(19)17-28-16-15-27-24(28)18-29(23-9-3-2-4-10-23)25(30)20-11-13-22(26)14-12-20/h5-8,11-16,23H,2-4,9-10,17-18H2,1H3

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Potential Energy
Epot(MMFF94)=314.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.972 g/mol  logS: -5.97022  SlogP: 6.40112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133398  Sterimol/B1: 2.63067  Sterimol/B2: 4.99024  Sterimol/B3: 5.68353
  Sterimol/B4: 6.44812  Sterimol/L: 17.0677 
 
 Surface and Volume Properties
  Accessible surface: 667.511  Positive charged surface: 393.914  Negative charged surface: 273.597  Volume: 411.875
  Hydrophobic surface: 618.555  Hydrophilic surface: 48.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.