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PUBCHEM-ZINC01433213

 MMsINC code: MMs02805165
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH2+]1CCC(CC1)CC[NH3+]
InChI:   InChI=1/C7H16N2/c8-4-1-7-2-5-9-6-3-7/h7,9H,1-6,8H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.16946  SlogP: -1.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10072  Sterimol/B1: 2.42466  Sterimol/B2: 2.7156  Sterimol/B3: 3.01673
  Sterimol/B4: 5.12075  Sterimol/L: 10.9742 
 
 Surface and Volume Properties
  Accessible surface: 346.584  Positive charged surface: 333.074  Negative charged surface: 13.5099  Volume: 153.25
  Hydrophobic surface: 210.659  Hydrophilic surface: 135.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02805164
PUBCHEM-ZINC01433213