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PUBCHEM-ZINC05962928

 MMsINC code: MMs03463229
Type: Ionized
Formula: C9H24N2+2
SMILES:   [NH+](C(C)C)(CC[NH2+]C(C)C)C
InChI:   InChI=1/C9H22N2/c1-8(2)10-6-7-11(5)9(3)4/h8-10H,6-7H2,1-5H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.51543  SlogP: -1.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983974  Sterimol/B1: 2.26756  Sterimol/B2: 2.75746  Sterimol/B3: 4.02504
  Sterimol/B4: 5.06027  Sterimol/L: 13.1942 
 
 Surface and Volume Properties
  Accessible surface: 426.203  Positive charged surface: 350.691  Negative charged surface: 75.5121  Volume: 206.625
  Hydrophobic surface: 297.4  Hydrophilic surface: 128.803
 
 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:


MMs03463228
PUBCHEM-ZINC05962928