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PUBCHEM-ZINC05975123

 MMsINC code: MMs03470792
Type: Ionized
Formula: C12H19N2O2-
SMILES:   O=C([O-])CCCCCCCCc1[nH]ccn1
InChI:   InChI=1/C12H20N2O2/c15-12(16)8-6-4-2-1-3-5-7-11-13-9-10-14-11/h9-10H,1-8H2,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=4.25204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -2.45858  SlogP: 1.43277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355908  Sterimol/B1: 2.10428  Sterimol/B2: 2.65778  Sterimol/B3: 3.62762
  Sterimol/B4: 3.88913  Sterimol/L: 18.2009 
 
 Surface and Volume Properties
  Accessible surface: 505.421  Positive charged surface: 365.453  Negative charged surface: 139.967  Volume: 234.875
  Hydrophobic surface: 337.784  Hydrophilic surface: 167.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs03470791
PUBCHEM-ZINC05975123