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OAKWOOD-ZINC04290671

 MMsINC code: MMs02551263
Type: Tautomer
Formula: C7H20N2+2
SMILES:   [NH2+](CCC)CC[NH2+]CC
InChI:   InChI=1/C7H18N2/c1-3-5-9-7-6-8-4-2/h8-9H,3-7H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.251 g/mol  logS: 0.06817  SlogP: -1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393688  Sterimol/B1: 2.2381  Sterimol/B2: 2.38089  Sterimol/B3: 2.38663
  Sterimol/B4: 2.958  Sterimol/L: 14.7416 
 
 Surface and Volume Properties
  Accessible surface: 395.202  Positive charged surface: 346.629  Negative charged surface: 48.5734  Volume: 170.5
  Hydrophobic surface: 281.196  Hydrophilic surface: 114.006
 
 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:


MMs02551262
OAKWOOD-ZINC04290671