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CHEMBRIDGE-ZINC02889949

 MMsINC code: MMs00736397
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C1Nc2c3c(cccc3NC1CC(=O)Nc1ccccc1C(OC)=O)ccc2
InChI:   InChI=1/C22H19N3O4/c1-29-22(28)14-8-2-3-9-15(14)24-19(26)12-18-21(27)25-17-11-5-7-13-6-4-10-16(23-18)20(13)17/h2-11,18,23H,12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.67023  SlogP: 3.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206787  Sterimol/B1: 2.25433  Sterimol/B2: 3.03902  Sterimol/B3: 6.40347
  Sterimol/B4: 8.96373  Sterimol/L: 13.8629 
 
 Surface and Volume Properties
  Accessible surface: 624.59  Positive charged surface: 395.92  Negative charged surface: 223.068  Volume: 354.875
  Hydrophobic surface: 492.685  Hydrophilic surface: 131.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.