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CHEMBRIDGE-ZINC01227872

 MMsINC code: MMs00691464
Type: Tautomer
Formula: C22H20N2
SMILES:   [nH]1c2c(CCN(C2)Cc2cc3c(cc2)cccc3)c2c1cccc2
InChI:   InChI=1/C22H20N2/c1-2-6-18-13-16(9-10-17(18)5-1)14-24-12-11-20-19-7-3-4-8-21(19)23-22(20)15-24/h1-10,13,23H,11-12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.5288  SlogP: 5.41217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111281  Sterimol/B1: 3.1177  Sterimol/B2: 3.40167  Sterimol/B3: 5.02643
  Sterimol/B4: 6.63144  Sterimol/L: 16.6821 
 
 Surface and Volume Properties
  Accessible surface: 580.375  Positive charged surface: 352.698  Negative charged surface: 211.2  Volume: 323.875
  Hydrophobic surface: 542.358  Hydrophilic surface: 38.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00691463
CHEMBRIDGE-ZINC01227872