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CHEMDIV-ZINC03615363

 MMsINC code: MMs00911364
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1ccc(NC(=O)C(N(C(=O)c2nccnc2)C)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H22N4O3/c1-15-4-6-16(7-5-15)20(26(2)22(28)19-14-23-12-13-24-19)21(27)25-17-8-10-18(29-3)11-9-17/h4-14,20H,1-3H3,(H,25,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=174.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.35029  SlogP: 3.34112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912546  Sterimol/B1: 2.11263  Sterimol/B2: 3.32165  Sterimol/B3: 4.66144
  Sterimol/B4: 10.9524  Sterimol/L: 18.4276 
 
 Surface and Volume Properties
  Accessible surface: 675.089  Positive charged surface: 478.949  Negative charged surface: 196.14  Volume: 373.375
  Hydrophobic surface: 584.804  Hydrophilic surface: 90.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.