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OAKWOOD-ZINC04290690

 MMsINC code: MMs02551300
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH2+](CC[NH2+]C(CC)C)C1CC1
InChI:   InChI=1/C9H20N2/c1-3-8(2)10-6-7-11-9-4-5-9/h8-11H,3-7H2,1-2H3/p+2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.48421  SlogP: -0.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591193  Sterimol/B1: 2.01414  Sterimol/B2: 2.67498  Sterimol/B3: 3.27203
  Sterimol/B4: 5.93973  Sterimol/L: 13.5552 
 
 Surface and Volume Properties
  Accessible surface: 429.673  Positive charged surface: 346.666  Negative charged surface: 83.0072  Volume: 197
  Hydrophobic surface: 296.855  Hydrophilic surface: 132.818
 
 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:


MMs02551299
OAKWOOD-ZINC04290690