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CHEMDIV-ZINC01447780

 MMsINC code: MMs00865985
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(Cc3cc(ccc3)C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)11-19-20-17-9-4-5-10-18(17)21(19)13-16-8-6-7-15(3)12-16/h4-10,12,14H,11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.16491  SlogP: 4.85789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980673  Sterimol/B1: 3.41312  Sterimol/B2: 3.48885  Sterimol/B3: 4.45902
  Sterimol/B4: 7.85865  Sterimol/L: 13.7452 
 
 Surface and Volume Properties
  Accessible surface: 536.141  Positive charged surface: 333.048  Negative charged surface: 203.094  Volume: 302.375
  Hydrophobic surface: 472.92  Hydrophilic surface: 63.221
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00865984
CHEMDIV-ZINC01447780