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VITASM-ZINC04671662

 MMsINC code: MMs03954583
Type: Neutral
Formula: C22H18N2O4
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)NNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H18N2O4/c1-14-10-12-15(13-11-14)20(25)23-24-21(26)18-8-4-2-6-16(18)17-7-3-5-9-19(17)22(27)28/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.4531  SlogP: 3.43502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627384  Sterimol/B1: 3.70295  Sterimol/B2: 5.14023  Sterimol/B3: 5.2311
  Sterimol/B4: 7.00554  Sterimol/L: 17.095 
 
 Surface and Volume Properties
  Accessible surface: 633.902  Positive charged surface: 345.925  Negative charged surface: 286.063  Volume: 349.75
  Hydrophobic surface: 496.57  Hydrophilic surface: 137.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03954584
VITASM-ZINC04671662