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ASINEX-ZINC04141403

 MMsINC code: MMs00310273
Type: Tautomer
Formula: C12H19N
SMILES:   N1C(CC(=CC1CC=C)C)CC=C
InChI:   InChI=1/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -1.60766  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136928  Sterimol/B1: 2.32332  Sterimol/B2: 3.13415  Sterimol/B3: 3.14768
  Sterimol/B4: 9.00611  Sterimol/L: 11.4845 
 
 Surface and Volume Properties
  Accessible surface: 432.577  Positive charged surface: 288.742  Negative charged surface: 143.835  Volume: 212
  Hydrophobic surface: 318.721  Hydrophilic surface: 113.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00310272
ASINEX-ZINC04141403