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PUBCHEM-ZINC02553713

 MMsINC code: MMs02900231
Type: Neutral
Formula: C22H19N3O3
SMILES:   Oc1c(cccc1\C=N\NC(=O)C(=O)Nc1c2c(ccc1)cccc2)CC=C
InChI:   InChI=1/C22H19N3O3/c1-2-7-16-10-5-11-17(20(16)26)14-23-25-22(28)21(27)24-19-13-6-9-15-8-3-4-12-18(15)19/h2-6,8-14,26H,1,7H2,(H,24,27)(H,25,28)/b23-14+

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Potential Energy
Epot(MMFF94)=140.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.44077  SlogP: 3.36267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249834  Sterimol/B1: 2.52757  Sterimol/B2: 2.53011  Sterimol/B3: 4.56699
  Sterimol/B4: 7.521  Sterimol/L: 19.8568 
 
 Surface and Volume Properties
  Accessible surface: 664.59  Positive charged surface: 381.463  Negative charged surface: 272.7  Volume: 357.25
  Hydrophobic surface: 475.551  Hydrophilic surface: 189.039
 
 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.