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ENAMINE-ZINC05446722

 MMsINC code: MMs01614801
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C1C/C(=N\Nc2ccccc2)/CC(C1C(OC)=O)c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-25-20(24)19-17(14-8-4-2-5-9-14)12-16(13-18(19)23)22-21-15-10-6-3-7-11-15/h2-11,17,19,21H,12-13H2,1H3/b22-16+/t17-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=85.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.65042  SlogP: 3.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907744  Sterimol/B1: 2.47753  Sterimol/B2: 2.65088  Sterimol/B3: 5.15439
  Sterimol/B4: 8.40645  Sterimol/L: 16.4227 
 
 Surface and Volume Properties
  Accessible surface: 605.425  Positive charged surface: 378.493  Negative charged surface: 226.932  Volume: 325.75
  Hydrophobic surface: 529.901  Hydrophilic surface: 75.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.