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CHEMSTAR-ZINC03632115

 MMsINC code: MMs01085646
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+](CCC(C)C)CCCCC[NH3+]
InChI:   InChI=1/C10H24N2/c1-10(2)6-9-12-8-5-3-4-7-11/h10,12H,3-9,11H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -1.16479  SlogP: 0.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303409  Sterimol/B1: 2.39771  Sterimol/B2: 2.80892  Sterimol/B3: 3.08082
  Sterimol/B4: 4.61893  Sterimol/L: 17.0086 
 
 Surface and Volume Properties
  Accessible surface: 478.525  Positive charged surface: 426.895  Negative charged surface: 51.6302  Volume: 219.625
  Hydrophobic surface: 327.23  Hydrophilic surface: 151.295
 
 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:


MMs01085645
CHEMSTAR-ZINC03632115