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PUBCHEM-ZINC03614228

 MMsINC code: MMs03022643
Type: Ionized
Formula: C12H27N3O2+2
SMILES:   O(C(=O)N1CC[NH+](CC1)CC[NH+](CC)CC)C
InChI:   InChI=1/C12H25N3O2/c1-4-13(5-2)6-7-14-8-10-15(11-9-14)12(16)17-3/h4-11H2,1-3H3/p+2

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Potential Energy
Epot(MMFF94)=68.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.367 g/mol  logS: -0.2842  SlogP: -2.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516093  Sterimol/B1: 2.33875  Sterimol/B2: 2.67879  Sterimol/B3: 3.87213
  Sterimol/B4: 6.6754  Sterimol/L: 16.0486 
 
 Surface and Volume Properties
  Accessible surface: 531.653  Positive charged surface: 461.754  Negative charged surface: 69.8993  Volume: 269.625
  Hydrophobic surface: 410.108  Hydrophilic surface: 121.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03022642
PUBCHEM-ZINC03614228