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IBS-ZINC05343814

 MMsINC code: MMs01940806
Type: Neutral
Formula: C21H18N2O4
SMILES:   OC=1NC(=O)N(CCc2ccccc2)C(=O)C=1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H18N2O4/c24-17(12-11-15-7-3-1-4-8-15)18-19(25)22-21(27)23(20(18)26)14-13-16-9-5-2-6-10-16/h1-12,25H,13-14H2,(H,22,27)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -4.71438  SlogP: 2.83297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130792  Sterimol/B1: 2.72053  Sterimol/B2: 2.77101  Sterimol/B3: 2.79286
  Sterimol/B4: 10.1722  Sterimol/L: 17.6252 
 
 Surface and Volume Properties
  Accessible surface: 618.62  Positive charged surface: 347.22  Negative charged surface: 271.4  Volume: 342
  Hydrophobic surface: 472.064  Hydrophilic surface: 146.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.