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ENAMINE-ZINC02340113

 MMsINC code: MMs01250096
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)c1nc(N(CC)CC)ccc1
InChI:   InChI=1/C10H14N2O2/c1-3-12(4-2)9-7-5-6-8(11-9)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.14215  SlogP: 1.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101448  Sterimol/B1: 2.23823  Sterimol/B2: 3.72718  Sterimol/B3: 3.85942
  Sterimol/B4: 6.25844  Sterimol/L: 11.7652 
 
 Surface and Volume Properties
  Accessible surface: 402.08  Positive charged surface: 267.794  Negative charged surface: 134.286  Volume: 195.625
  Hydrophobic surface: 235.183  Hydrophilic surface: 166.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01250097
ENAMINE-ZINC02340113