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PUBCHEM-ZINC04114516

 MMsINC code: MMs03092460
Type: Neutral
Formula: C12H17N
SMILES:   N1(CCC(CC1)c1ccccc1)C
InChI:   InChI=1/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.74474  SlogP: 2.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130867  Sterimol/B1: 3.56214  Sterimol/B2: 3.61695  Sterimol/B3: 3.63118
  Sterimol/B4: 4.0815  Sterimol/L: 12.8884 
 
 Surface and Volume Properties
  Accessible surface: 401.618  Positive charged surface: 303.748  Negative charged surface: 97.8696  Volume: 198.125
  Hydrophobic surface: 398.424  Hydrophilic surface: 3.194
 
 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


MMs03092461
PUBCHEM-ZINC04114516