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NCID-ZINC01625223

 MMsINC code: MMs02272038
Type: Neutral
Formula: C20H17N3O4
SMILES:   O=C1N=C(NC(=O)c2ccccc2)C=CN1CCOC(=O)c1ccccc1
InChI:   InChI=1/C20H17N3O4/c24-18(15-7-3-1-4-8-15)21-17-11-12-23(20(26)22-17)13-14-27-19(25)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.73311  SlogP: 2.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565217  Sterimol/B1: 2.96437  Sterimol/B2: 4.21187  Sterimol/B3: 4.7054
  Sterimol/B4: 7.34528  Sterimol/L: 17.0518 
 
 Surface and Volume Properties
  Accessible surface: 626.573  Positive charged surface: 349.085  Negative charged surface: 277.489  Volume: 338.375
  Hydrophobic surface: 507.972  Hydrophilic surface: 118.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.