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ASINEX-ZINC02489377

 MMsINC code: MMs00273182
Type: Tautomer
Formula: C19H22N2
SMILES:   n1(c2c(cccc2)c(CCCN)c1C)Cc1ccccc1
InChI:   InChI=1/C19H22N2/c1-15-17(11-7-13-20)18-10-5-6-12-19(18)21(15)14-16-8-3-2-4-9-16/h2-6,8-10,12H,7,11,13-14,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.57824  SlogP: 4.15569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870213  Sterimol/B1: 2.63114  Sterimol/B2: 3.18012  Sterimol/B3: 3.91939
  Sterimol/B4: 8.42779  Sterimol/L: 15.4445 
 
 Surface and Volume Properties
  Accessible surface: 543.196  Positive charged surface: 348.616  Negative charged surface: 189.584  Volume: 304.75
  Hydrophobic surface: 463.208  Hydrophilic surface: 79.988
 
 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:


MMs00273181
ASINEX-ZINC02489377