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PUBCHEM-ZINC03733066

 MMsINC code: MMs03061872
Type: Neutral
Formula: C13H19N
SMILES:   N1CCC(CC)C1Cc1ccccc1
InChI:   InChI=1/C13H19N/c1-2-12-8-9-14-13(12)10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.45622  SlogP: 2.61717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111129  Sterimol/B1: 2.27799  Sterimol/B2: 2.87641  Sterimol/B3: 3.46137
  Sterimol/B4: 6.20926  Sterimol/L: 12.8772 
 
 Surface and Volume Properties
  Accessible surface: 426.193  Positive charged surface: 307.765  Negative charged surface: 118.429  Volume: 215.5
  Hydrophobic surface: 386.601  Hydrophilic surface: 39.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03061873
PUBCHEM-ZINC03733066