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PUBCHEM-ZINC05491434

 MMsINC code: MMs03285727
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(c1ccc(cc1)\C=C\C(=O)NC(Cc1[nH]cnc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H19N3O4/c25-20(24-19(21(26)27)12-16-13-22-14-23-16)11-8-15-6-9-18(10-7-15)28-17-4-2-1-3-5-17/h1-11,13-14,19H,12H2,(H,22,23)(H,24,25)(H,26,27)/b11-8+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.40189  SlogP: 3.02727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409199  Sterimol/B1: 3.27052  Sterimol/B2: 3.99753  Sterimol/B3: 4.03077
  Sterimol/B4: 6.49908  Sterimol/L: 19.0634 
 
 Surface and Volume Properties
  Accessible surface: 666.116  Positive charged surface: 406.412  Negative charged surface: 259.705  Volume: 355
  Hydrophobic surface: 504.405  Hydrophilic surface: 161.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.