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CHEMDIV-ZINC04682417

 MMsINC code: MMs00941841
Type: Neutral
Formula: C20H18N4O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2nccnc2)c2ccccc2)cc1
InChI:   InChI=1/C20H18N4O3/c1-27-16-9-7-15(8-10-16)23-20(26)18(14-5-3-2-4-6-14)24-19(25)17-13-21-11-12-22-17/h2-13,18H,1H3,(H,23,26)(H,24,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=131.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -2.98236  SlogP: 2.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639842  Sterimol/B1: 3.72636  Sterimol/B2: 3.74059  Sterimol/B3: 4.08283
  Sterimol/B4: 7.97724  Sterimol/L: 18.5078 
 
 Surface and Volume Properties
  Accessible surface: 639.013  Positive charged surface: 432.255  Negative charged surface: 206.758  Volume: 342.125
  Hydrophobic surface: 531.754  Hydrophilic surface: 107.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.