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ENAMINE-ZINC06560684

 MMsINC code: MMs01674479
Type: Tautomer
Formula: C15H21N
SMILES:   N(CC1CCCC=C1)Cc1ccc(cc1)C
InChI:   InChI=1/C15H21N/c1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14/h3,5,7-10,14,16H,2,4,6,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.9228  SlogP: 3.70732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588618  Sterimol/B1: 2.58594  Sterimol/B2: 3.55438  Sterimol/B3: 4.27093
  Sterimol/B4: 4.52434  Sterimol/L: 15.7672 
 
 Surface and Volume Properties
  Accessible surface: 495.002  Positive charged surface: 350.353  Negative charged surface: 144.649  Volume: 247.5
  Hydrophobic surface: 451.016  Hydrophilic surface: 43.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01674478
ENAMINE-ZINC06560684