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CHEMBRIDGE-ZINC02116110

 MMsINC code: MMs00702652
Type: Tautomer
Formula: C16H19N3
SMILES:   n1(c2CCN(Cc2c2cc(ccc12)C)C)CCC#N
InChI:   InChI=1/C16H19N3/c1-12-4-5-15-13(10-12)14-11-18(2)9-6-16(14)19(15)8-3-7-17/h4-5,10H,3,6,8-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -2.51024  SlogP: 3.38407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588898  Sterimol/B1: 2.4022  Sterimol/B2: 2.62998  Sterimol/B3: 3.0365
  Sterimol/B4: 10.5316  Sterimol/L: 12.9177 
 
 Surface and Volume Properties
  Accessible surface: 503.479  Positive charged surface: 359.042  Negative charged surface: 138.809  Volume: 267.75
  Hydrophobic surface: 410.459  Hydrophilic surface: 93.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00702651
CHEMBRIDGE-ZINC02116110