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ASINEX-ZINC04384484

 MMsINC code: MMs00329236
Type: Ionized
Formula: C8H17N2O2+
SMILES:   O=C([O-])C1([NH+](C)C)CC[NH2+]CC1
InChI:   InChI=1/C8H16N2O2/c1-10(2)8(7(11)12)3-5-9-6-4-8/h9H,3-6H2,1-2H3,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=23.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -0.01526  SlogP: -4.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30178  Sterimol/B1: 2.44407  Sterimol/B2: 2.46883  Sterimol/B3: 4.84746
  Sterimol/B4: 5.16547  Sterimol/L: 9.93635 
 
 Surface and Volume Properties
  Accessible surface: 354.203  Positive charged surface: 301.058  Negative charged surface: 53.1451  Volume: 178.5
  Hydrophobic surface: 195.386  Hydrophilic surface: 158.817
 
 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:


MMs00329235
ASINEX-ZINC04384484