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PUBCHEM-ZINC06438637

MMsINC code: MMs03729094

Type: Ionized
Formula: C11H24N2+2
SMILES:   [NH2+]1CCCC1C1CCC[NH+](C1)CC
InChI:   InChI=1/C11H22N2/c1-2-13-8-4-5-10(9-13)11-6-3-7-12-11/h10-12H,2-9H2,1H3/p+2/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.71489  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117525  Sterimol/B1: 2.9904  Sterimol/B2: 3.13106  Sterimol/B3: 3.64125
  Sterimol/B4: 4.97867  Sterimol/L: 13.1454 
 
 Surface and Volume Properties
  Accessible surface: 413.516  Positive charged surface: 366.428  Negative charged surface: 47.0884  Volume: 216.25
  Hydrophobic surface: 335.436  Hydrophilic surface: 78.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03729093
PUBCHEM-ZINC06438637