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ASINEX-ZINC04413634

 MMsINC code: MMs00334417
Type: Tautomer
Formula: C14H16N2
SMILES:   n1ccc(cc1)CNCc1ccccc1C
InChI:   InChI=1/C14H16N2/c1-12-4-2-3-5-14(12)11-16-10-13-6-8-15-9-7-13/h2-9,16H,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.10906  SlogP: 3.21262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110295  Sterimol/B1: 2.28723  Sterimol/B2: 3.198  Sterimol/B3: 3.48813
  Sterimol/B4: 6.11577  Sterimol/L: 13.541 
 
 Surface and Volume Properties
  Accessible surface: 456.366  Positive charged surface: 306.356  Negative charged surface: 150.01  Volume: 228.5
  Hydrophobic surface: 418.572  Hydrophilic surface: 37.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00334416
ASINEX-ZINC04413634