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PUBCHEM-ZINC06207057

 MMsINC code: MMs03614786
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1cc(ccc1)C)NCc1ccc(OC)cc1
InChI:   InChI=1/C22H20N4O3/c1-15-5-3-6-17(13-15)21(27)26-22(24-20(25-26)19-7-4-12-29-19)23-14-16-8-10-18(28-2)11-9-16/h3-13H,14H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=119.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.97611  SlogP: 4.42212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358958  Sterimol/B1: 1.969  Sterimol/B2: 3.41148  Sterimol/B3: 3.94031
  Sterimol/B4: 13.6329  Sterimol/L: 17.6601 
 
 Surface and Volume Properties
  Accessible surface: 692.355  Positive charged surface: 411.838  Negative charged surface: 280.517  Volume: 370.125
  Hydrophobic surface: 593.531  Hydrophilic surface: 98.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.