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PHARMEK-ZINC01323242

 MMsINC code: MMs02621392
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1ccc(cc1)CC(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C
InChI:   InChI=1/C21H22N2O4/c1-23(20(24)10-14-4-7-17(26-2)8-5-14)13-16-11-15-6-9-18(27-3)12-19(15)22-21(16)25/h4-9,11-12H,10,13H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.22149  SlogP: 2.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538787  Sterimol/B1: 2.27532  Sterimol/B2: 2.7931  Sterimol/B3: 4.40006
  Sterimol/B4: 9.05052  Sterimol/L: 18.102 
 
 Surface and Volume Properties
  Accessible surface: 643.624  Positive charged surface: 470.483  Negative charged surface: 173.142  Volume: 352.875
  Hydrophobic surface: 540.432  Hydrophilic surface: 103.192
 
 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.