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NCID-ZINC01720296

 MMsINC code: MMs02345306
Type: Tautomer
Formula: C12H19N
SMILES:   N1(CCCCC1)C=1C2CC(C=1)CC2
InChI:   InChI=1/C12H19N/c1-2-6-13(7-3-1)12-9-10-4-5-11(12)8-10/h9-11H,1-8H2/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=44.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -1.54335  SlogP: 2.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148436  Sterimol/B1: 3.36782  Sterimol/B2: 3.59318  Sterimol/B3: 3.80333
  Sterimol/B4: 3.91106  Sterimol/L: 11.8109 
 
 Surface and Volume Properties
  Accessible surface: 396.065  Positive charged surface: 325.461  Negative charged surface: 70.6047  Volume: 200.875
  Hydrophobic surface: 372.109  Hydrophilic surface: 23.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02345305
NCID-ZINC01720296