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NCID-ZINC04523241

 MMsINC code: MMs02389730
Type: Neutral
Formula: C12H19N
SMILES:   N(/CC=C)=C\1/CC(CC(=C/1)C)(C)C
InChI:   InChI=1/C12H19N/c1-5-6-13-11-7-10(2)8-12(3,4)9-11/h5,7H,1,6,8-9H2,2-4H3/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.80745  SlogP: 3.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128452  Sterimol/B1: 1.969  Sterimol/B2: 3.40029  Sterimol/B3: 3.43664
  Sterimol/B4: 7.09992  Sterimol/L: 12.8792 
 
 Surface and Volume Properties
  Accessible surface: 421.569  Positive charged surface: 283.359  Negative charged surface: 138.21  Volume: 209.375
  Hydrophobic surface: 313.035  Hydrophilic surface: 108.534
 
 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.