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OAKWOOD-ZINC04290681

 MMsINC code: MMs02551284
Type: Tautomer
Formula: C9H24N2+2
SMILES:   [NH2+](C(CC)C)CC[NH2+]CCC
InChI:   InChI=1/C9H22N2/c1-4-6-10-7-8-11-9(3)5-2/h9-11H,4-8H2,1-3H3/p+2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.46081  SlogP: -0.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454764  Sterimol/B1: 2.76343  Sterimol/B2: 3.07976  Sterimol/B3: 3.49672
  Sterimol/B4: 4.42006  Sterimol/L: 14.7738 
 
 Surface and Volume Properties
  Accessible surface: 443.44  Positive charged surface: 371.364  Negative charged surface: 72.0765  Volume: 204.625
  Hydrophobic surface: 329.139  Hydrophilic surface: 114.301
 
 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:


MMs02551283
OAKWOOD-ZINC04290681