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IFLAB-ZINC04032780

 MMsINC code: MMs02007921
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)\C=C/c3ccccc3)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C22H22N2O4/c1-27-18-9-10-19(28-2)21-17(18)14-16(22(26)24-21)12-13-23-20(25)11-8-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,25)(H,24,26)/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.65375  SlogP: 3.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117645  Sterimol/B1: 2.29468  Sterimol/B2: 3.13684  Sterimol/B3: 6.20123
  Sterimol/B4: 8.58482  Sterimol/L: 17.9221 
 
 Surface and Volume Properties
  Accessible surface: 671.101  Positive charged surface: 473.921  Negative charged surface: 197.179  Volume: 366
  Hydrophobic surface: 572.646  Hydrophilic surface: 98.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.