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CHEMDIV-ZINC02414494

 MMsINC code: MMs00875283
Type: Neutral
Formula: C23H22N4O2
SMILES:   o1c2c(nc1NC1=NC(C3C(N1)=CC(CC3=O)(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C23H22N4O2/c1-23(2)12-16-19(17(28)13-23)20(14-8-4-3-5-9-14)26-21(24-16)27-22-25-15-10-6-7-11-18(15)29-22/h3-12,19-20H,13H2,1-2H3,(H2,24,25,26,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -6.27377  SlogP: 4.5348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727097  Sterimol/B1: 2.34847  Sterimol/B2: 2.85388  Sterimol/B3: 5.11309
  Sterimol/B4: 8.75986  Sterimol/L: 17.1371 
 
 Surface and Volume Properties
  Accessible surface: 634.38  Positive charged surface: 403.041  Negative charged surface: 231.339  Volume: 369.75
  Hydrophobic surface: 470.445  Hydrophilic surface: 163.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.