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NCID-ZINC05049194

 MMsINC code: MMs02433063
Type: Tautomer
Formula: C12H19N
SMILES:   N1C2C1C\C=C\CCC\C=C\CC2
InChI:   InChI=1/C12H19N/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3,5-6,8,11-13H,1-2,4,7,9-10H2/b5-3+,8-6+/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -1.53837  SlogP: 2.7934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21712  Sterimol/B1: 2.5976  Sterimol/B2: 3.65629  Sterimol/B3: 3.66324
  Sterimol/B4: 5.22252  Sterimol/L: 10.795 
 
 Surface and Volume Properties
  Accessible surface: 382.178  Positive charged surface: 283.653  Negative charged surface: 98.5257  Volume: 205
  Hydrophobic surface: 311.18  Hydrophilic surface: 70.998
 
 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:


MMs02433062
NCID-ZINC05049194