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PUBCHEM-ZINC03733068

 MMsINC code: MMs03061876
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)=38.4222 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: 0.0910953  Sterimol/B1: 2.41053  Sterimol/B2: 3.1578  Sterimol/B3: 3.6715
  Sterimol/B4: 6.04033  Sterimol/L: 13.074 
 
 Surface and Volume Properties
  Accessible surface: 429.554  Positive charged surface: 300.284  Negative charged surface: 129.27  Volume: 217.375
  Hydrophobic surface: 391.796  Hydrophilic surface: 37.758
 
 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


MMs03061877
PUBCHEM-ZINC03733068