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ENAMINE-ZINC03299690

 MMsINC code: MMs01357838
Type: Ionized
Formula: C13H17N2O2-
SMILES:   O=C([O-])c1nc(N(CC2CC2)CCC)ccc1
InChI:   InChI=1/C13H18N2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14-12)13(16)17/h3-5,10H,2,6-9H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=57.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -1.90587  SlogP: 1.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109067  Sterimol/B1: 2.83728  Sterimol/B2: 3.4525  Sterimol/B3: 4.89936
  Sterimol/B4: 6.65212  Sterimol/L: 13.0072 
 
 Surface and Volume Properties
  Accessible surface: 462.83  Positive charged surface: 291.609  Negative charged surface: 171.221  Volume: 240
  Hydrophobic surface: 312.797  Hydrophilic surface: 150.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01357837
ENAMINE-ZINC03299690