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CHEMDIV-ZINC03959045

 MMsINC code: MMs00921886
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(=O)Nc1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C23H22N4O3/c1-15-22(16(2)27(25-15)14-17-7-5-4-6-8-17)24-23(28)20-13-21(30-26-20)18-9-11-19(29-3)12-10-18/h4-13H,14H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=124.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.32443  SlogP: 4.73054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282831  Sterimol/B1: 2.16053  Sterimol/B2: 2.29568  Sterimol/B3: 4.92762
  Sterimol/B4: 7.24176  Sterimol/L: 22.9528 
 
 Surface and Volume Properties
  Accessible surface: 708.57  Positive charged surface: 432.093  Negative charged surface: 276.477  Volume: 389.75
  Hydrophobic surface: 605.496  Hydrophilic surface: 103.074
 
 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.