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PUBCHEM-ZINC06487094

 MMsINC code: MMs03761903
Type: Ionized
Formula: C12H26N+
SMILES:   [NH+](CCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C12H25N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,12H,6,8-10H2,1-5H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -2.87732  SlogP: 1.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905906  Sterimol/B1: 2.01033  Sterimol/B2: 2.91004  Sterimol/B3: 4.08616
  Sterimol/B4: 6.053  Sterimol/L: 15.1503 
 
 Surface and Volume Properties
  Accessible surface: 482.729  Positive charged surface: 403.406  Negative charged surface: 79.3235  Volume: 238.625
  Hydrophobic surface: 396.547  Hydrophilic surface: 86.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03761902
PUBCHEM-ZINC06487094