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CHEMBRIDGE-ZINC01169119

 MMsINC code: MMs00678871
Type: Tautomer
Formula: C21H20N2
SMILES:   n1c2c(n(Cc3cc4c(cc3)cccc4)c1C(C)C)cccc2
InChI:   InChI=1/C21H20N2/c1-15(2)21-22-19-9-5-6-10-20(19)23(21)14-16-11-12-17-7-3-4-8-18(17)13-16/h3-13,15H,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.405 g/mol  logS: -5.7402  SlogP: 5.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129023  Sterimol/B1: 2.44036  Sterimol/B2: 3.28898  Sterimol/B3: 4.38338
  Sterimol/B4: 9.09091  Sterimol/L: 14.2508 
 
 Surface and Volume Properties
  Accessible surface: 542.104  Positive charged surface: 315.467  Negative charged surface: 216.703  Volume: 314.5
  Hydrophobic surface: 479.865  Hydrophilic surface: 62.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs00678870
CHEMBRIDGE-ZINC01169119