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ASINEX-ZINC00215180

 MMsINC code: MMs00093517
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1c2c(CCN(C2)C)c2cc(ccc12)C
InChI:   InChI=1/C13H16N2/c1-9-3-4-12-11(7-9)10-5-6-15(2)8-13(10)14-12/h3-4,7,14H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.35694  SlogP: 2.73059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282655  Sterimol/B1: 2.46729  Sterimol/B2: 2.56567  Sterimol/B3: 2.98559
  Sterimol/B4: 5.6622  Sterimol/L: 13.4806 
 
 Surface and Volume Properties
  Accessible surface: 428.473  Positive charged surface: 319.933  Negative charged surface: 102.632  Volume: 213.5
  Hydrophobic surface: 389.136  Hydrophilic surface: 39.337
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00093516
ASINEX-ZINC00215180