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CHEMBRIDGE-ZINC01187655

 MMsINC code: MMs00683918
Type: Tautomer
Formula: C23H22N2
SMILES:   [nH]1cc(c2c1cccc2)CNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N2/c1-3-9-18(10-4-1)15-23(19-11-5-2-6-12-19)25-17-20-16-24-22-14-8-7-13-21(20)22/h1-14,16,23-25H,15,17H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.443 g/mol  logS: -5.01255  SlogP: 5.60337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114722  Sterimol/B1: 2.47072  Sterimol/B2: 3.09469  Sterimol/B3: 3.83884
  Sterimol/B4: 10.6557  Sterimol/L: 14.9942 
 
 Surface and Volume Properties
  Accessible surface: 607.719  Positive charged surface: 347.529  Negative charged surface: 254.797  Volume: 346.75
  Hydrophobic surface: 557.529  Hydrophilic surface: 50.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00683917
CHEMBRIDGE-ZINC01187655