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AURORAFEINCHEMIE-ZINC06733591

 MMsINC code: MMs00480427
Type: Tautomer
Formula: C13H14N2
SMILES:   n1cc(cc2c1cccc2)C1NCCC1
InChI:   InChI=1/C13H14N2/c1-2-5-12-10(4-1)8-11(9-15-12)13-6-3-7-14-13/h1-2,4-5,8-9,13-14H,3,6-7H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -2.2663  SlogP: 2.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662577  Sterimol/B1: 3.03991  Sterimol/B2: 3.24303  Sterimol/B3: 3.3988
  Sterimol/B4: 4.79762  Sterimol/L: 13.1673 
 
 Surface and Volume Properties
  Accessible surface: 419.635  Positive charged surface: 288.02  Negative charged surface: 126.08  Volume: 209.125
  Hydrophobic surface: 373.687  Hydrophilic surface: 45.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00480426
AURORAFEINCHEMIE-ZINC06733591