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KEYORGANICS-ZINC01403298

 MMsINC code: MMs02107979
Type: Neutral
Formula: C22H17N3O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/OC(=O)Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H17N3O3/c1-15-11-13-16(14-12-15)23-22(27)28-24-20-18-9-5-6-10-19(18)25(21(20)26)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,27)/b24-20+

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Potential Energy
Epot(MMFF94)=158.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -6.42092  SlogP: 4.62612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240928  Sterimol/B1: 3.02796  Sterimol/B2: 3.301  Sterimol/B3: 3.68383
  Sterimol/B4: 7.04726  Sterimol/L: 20.4865 
 
 Surface and Volume Properties
  Accessible surface: 652.454  Positive charged surface: 357.142  Negative charged surface: 295.312  Volume: 350.25
  Hydrophobic surface: 536.992  Hydrophilic surface: 115.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.