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PUBCHEM-ZINC03715063

 MMsINC code: MMs03055070
Type: Neutral
Formula: C12H17N
SMILES:   N1c2c(CC1C(C)(C)C)cccc2
InChI:   InChI=1/C12H17N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-7,11,13H,8H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.29773  SlogP: 3.06927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136069  Sterimol/B1: 2.71287  Sterimol/B2: 3.35836  Sterimol/B3: 3.77438
  Sterimol/B4: 5.17339  Sterimol/L: 11.313 
 
 Surface and Volume Properties
  Accessible surface: 387.421  Positive charged surface: 257.078  Negative charged surface: 130.343  Volume: 198
  Hydrophobic surface: 316.978  Hydrophilic surface: 70.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.