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PUBCHEM-ZINC00672099

 MMsINC code: MMs02724666
Type: Neutral
Formula: C21H19N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C21H19N3O3/c1-2-20(26)23-16-10-7-15(8-11-16)21(27)24-22-13-18-17-6-4-3-5-14(17)9-12-19(18)25/h3-13,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-13+

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Potential Energy
Epot(MMFF94)=123.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.4653  SlogP: 3.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00571436  Sterimol/B1: 2.55328  Sterimol/B2: 3.20898  Sterimol/B3: 3.2977
  Sterimol/B4: 7.23712  Sterimol/L: 20.7067 
 
 Surface and Volume Properties
  Accessible surface: 655.801  Positive charged surface: 390.14  Negative charged surface: 253.701  Volume: 345.75
  Hydrophobic surface: 486.978  Hydrophilic surface: 168.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.