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PUBCHEM-ZINC05328894

 MMsINC code: MMs03240857
Type: Neutral
Formula: C13H17N
SMILES:   N1(CC2C(CCC2)c2c1cccc2)C
InChI:   InChI=1/C13H17N/c1-14-9-10-5-4-7-11(10)12-6-2-3-8-13(12)14/h2-3,6,8,10-11H,4-5,7,9H2,1H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.8281  SlogP: 3.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119178  Sterimol/B1: 2.437  Sterimol/B2: 2.81003  Sterimol/B3: 3.73718
  Sterimol/B4: 7.12555  Sterimol/L: 11.086 
 
 Surface and Volume Properties
  Accessible surface: 386.251  Positive charged surface: 292.959  Negative charged surface: 93.2923  Volume: 204.125
  Hydrophobic surface: 379.14  Hydrophilic surface: 7.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.