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ASINEX-ZINC04497978

 MMsINC code: MMs00343262
Type: Ionized
Formula: C9H19N2O2+
SMILES:   O=C([O-])C[NH+](C)C1CC[NH+](CC1)C
InChI:   InChI=1/C9H18N2O2/c1-10-5-3-8(4-6-10)11(2)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -0.14621  SlogP: -4.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206102  Sterimol/B1: 3.53726  Sterimol/B2: 3.664  Sterimol/B3: 3.71963
  Sterimol/B4: 3.99875  Sterimol/L: 11.8223 
 
 Surface and Volume Properties
  Accessible surface: 394.1  Positive charged surface: 323.768  Negative charged surface: 70.3322  Volume: 195.25
  Hydrophobic surface: 240.09  Hydrophilic surface: 154.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00343261
ASINEX-ZINC04497978