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MAYBRIDGE-ZINC00097670

 MMsINC code: MMs02131205
Type: Tautomer
Formula: C19H16N2
SMILES:   [nH]1c2cc(C)c(cc2nc1-c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C19H16N2/c1-12-10-17-18(11-13(12)2)21-19(20-17)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.351 g/mol  logS: -7.31596  SlogP: 4.99994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00614949  Sterimol/B1: 2.09643  Sterimol/B2: 2.72674  Sterimol/B3: 3.93322
  Sterimol/B4: 6.0359  Sterimol/L: 15.2716 
 
 Surface and Volume Properties
  Accessible surface: 507.526  Positive charged surface: 286.313  Negative charged surface: 211.688  Volume: 277.5
  Hydrophobic surface: 480.592  Hydrophilic surface: 26.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02131204
MAYBRIDGE-ZINC00097670