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CHEMDIV-ZINC04670185

 MMsINC code: MMs00940962
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH2+](C(C)C)C1CC[NH+](CC1)C
InChI:   InChI=1/C9H20N2/c1-8(2)10-9-4-6-11(3)7-5-9/h8-10H,4-7H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.41339  SlogP: -1.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132174  Sterimol/B1: 2.09953  Sterimol/B2: 3.27982  Sterimol/B3: 4.13087
  Sterimol/B4: 4.88655  Sterimol/L: 12.4014 
 
 Surface and Volume Properties
  Accessible surface: 393.654  Positive charged surface: 345.808  Negative charged surface: 47.8454  Volume: 191.75
  Hydrophobic surface: 293.266  Hydrophilic surface: 100.388
 
 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:


MMs00940961
CHEMDIV-ZINC04670185