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AURORAFEINCHEMIE-ZINC03958271

 MMsINC code: MMs00459538
Type: Neutral
Formula: C12H15N
SMILES:   N(=C1CCCCC1)c1ccccc1
InChI:   InChI=1/C12H15N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -2.67196  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143346  Sterimol/B1: 3.14099  Sterimol/B2: 3.19734  Sterimol/B3: 3.66255
  Sterimol/B4: 4.07672  Sterimol/L: 12.0889 
 
 Surface and Volume Properties
  Accessible surface: 394.833  Positive charged surface: 265.316  Negative charged surface: 129.517  Volume: 190.75
  Hydrophobic surface: 381.794  Hydrophilic surface: 13.039
 
 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.