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PUBCHEM-ZINC03206939

 MMsINC code: MMs03007790
Type: Ionized
Formula: C11H22N+
SMILES:   [NH3+]C(C)C12CC(CCC1)CCC2
InChI:   InChI=1/C11H21N/c1-9(12)11-6-2-4-10(8-11)5-3-7-11/h9-10H,2-8,12H2,1H3/p+1/t9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -2.88926  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337913  Sterimol/B1: 2.997  Sterimol/B2: 3.44263  Sterimol/B3: 4.3051
  Sterimol/B4: 4.7948  Sterimol/L: 10.3202 
 
 Surface and Volume Properties
  Accessible surface: 370.791  Positive charged surface: 317.067  Negative charged surface: 53.7238  Volume: 196.625
  Hydrophobic surface: 300.159  Hydrophilic surface: 70.632
 
 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:


MMs03007789
PUBCHEM-ZINC03206939