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NCID-ZINC01635572

 MMsINC code: MMs02279305
Type: Neutral
Formula: C13H17N
SMILES:   [nH]1c2c(cc(cc2)C)c(CCC)c1C
InChI:   InChI=1/C13H17N/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h6-8,14H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -3.653  SlogP: 3.73721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577666  Sterimol/B1: 2.26115  Sterimol/B2: 2.4127  Sterimol/B3: 3.05035
  Sterimol/B4: 7.05427  Sterimol/L: 11.9042 
 
 Surface and Volume Properties
  Accessible surface: 425.051  Positive charged surface: 281.843  Negative charged surface: 139.439  Volume: 212.25
  Hydrophobic surface: 374.007  Hydrophilic surface: 51.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.