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PUBCHEM-ZINC03107420

 MMsINC code: MMs02995075
Type: Neutral
Formula: C14H15N
SMILES:   n1c(cccc1CCC)-c1ccccc1
InChI:   InChI=1/C14H15N/c1-2-7-13-10-6-11-14(15-13)12-8-4-3-5-9-12/h3-6,8-11H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.281 g/mol  logS: -3.5523  SlogP: 3.70107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282113  Sterimol/B1: 2.71418  Sterimol/B2: 3.02819  Sterimol/B3: 3.2956
  Sterimol/B4: 7.1514  Sterimol/L: 13.4581 
 
 Surface and Volume Properties
  Accessible surface: 434.079  Positive charged surface: 260.585  Negative charged surface: 169.019  Volume: 218.75
  Hydrophobic surface: 402.969  Hydrophilic surface: 31.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.