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OAKWOOD-ZINC04240597

 MMsINC code: MMs02548260
Type: Tautomer
Formula: C7H18N2+2
SMILES:   [NH2+]1CC([NH2+]C)CCCC1
InChI:   InChI=1/C7H16N2/c1-8-7-4-2-3-5-9-6-7/h7-9H,2-6H2,1H3/p+2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.17021  SlogP: -1.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147733  Sterimol/B1: 2.85032  Sterimol/B2: 3.18851  Sterimol/B3: 3.5822
  Sterimol/B4: 4.1527  Sterimol/L: 10.4917 
 
 Surface and Volume Properties
  Accessible surface: 337.947  Positive charged surface: 320.392  Negative charged surface: 17.555  Volume: 154.75
  Hydrophobic surface: 236.868  Hydrophilic surface: 101.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02548259
OAKWOOD-ZINC04240597