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ENAMINE-ZINC04580752

 MMsINC code: MMs01548947
Type: Neutral
Formula: C22H19N3O4
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)N2N=C(CC2)c2ccccc2)=O)c1C
InChI:   InChI=1/C22H19N3O4/c1-15-20(21(24-29-15)17-10-6-3-7-11-17)22(27)28-14-19(26)25-13-12-18(23-25)16-8-4-2-5-9-16/h2-11H,12-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.52481  SlogP: 3.44342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112708  Sterimol/B1: 2.13247  Sterimol/B2: 4.29622  Sterimol/B3: 5.71672
  Sterimol/B4: 10.2638  Sterimol/L: 18.0059 
 
 Surface and Volume Properties
  Accessible surface: 679.1  Positive charged surface: 374.015  Negative charged surface: 305.085  Volume: 365.25
  Hydrophobic surface: 570.387  Hydrophilic surface: 108.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.