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CHEMDIV-ZINC01856132

 MMsINC code: MMs00868979
Type: Tautomer
Formula: C15H18N2
SMILES:   [nH]1cc(c2c1cccc2)C=1CCN(CC=1)CC
InChI:   InChI=1/C15H18N2/c1-2-17-9-7-12(8-10-17)14-11-16-15-6-4-3-5-13(14)15/h3-7,11,16H,2,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.41961  SlogP: 3.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712145  Sterimol/B1: 3.20811  Sterimol/B2: 3.2841  Sterimol/B3: 3.56631
  Sterimol/B4: 6.00857  Sterimol/L: 14.4426 
 
 Surface and Volume Properties
  Accessible surface: 474.726  Positive charged surface: 330.462  Negative charged surface: 139.801  Volume: 245.25
  Hydrophobic surface: 389.303  Hydrophilic surface: 85.423
 
 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:


MMs00868978
CHEMDIV-ZINC01856132