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IFLAB-ZINC00945888

 MMsINC code: MMs01981453
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(ccc1OC)/C(=N/NC(=O)c1[nH]nc(-c2ccccc2)c1C)/C
InChI:   InChI=1/C21H22N4O3/c1-13-19(15-8-6-5-7-9-15)23-24-20(13)21(26)25-22-14(2)16-10-11-17(27-3)18(12-16)28-4/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-14+

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Potential Energy
Epot(MMFF94)=131.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -5.08968  SlogP: 3.55632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890766  Sterimol/B1: 2.60393  Sterimol/B2: 2.85807  Sterimol/B3: 4.09707
  Sterimol/B4: 6.41421  Sterimol/L: 22.3995 
 
 Surface and Volume Properties
  Accessible surface: 675.569  Positive charged surface: 444.041  Negative charged surface: 231.528  Volume: 363.375
  Hydrophobic surface: 548.757  Hydrophilic surface: 126.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.