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PUBCHEM-ZINC04141357

 MMsINC code: MMs03093677
Type: Ionized
Formula: C12H22N+
SMILES:   [NH3+]C12CC3(CC(C1)CC(C3)C2)CC
InChI:   InChI=1/C12H21N/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8,13H2,1H3/p+1/t9-,10+,11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.11443  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33618  Sterimol/B1: 3.24327  Sterimol/B2: 3.6513  Sterimol/B3: 3.65276
  Sterimol/B4: 4.70837  Sterimol/L: 10.8209 
 
 Surface and Volume Properties
  Accessible surface: 380.996  Positive charged surface: 328.129  Negative charged surface: 52.8675  Volume: 202.875
  Hydrophobic surface: 299.894  Hydrophilic surface: 81.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03093676
PUBCHEM-ZINC04141357