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ANALYTICONDISCOVERY-ZINC04260978

 MMsINC code: MMs00034927
Type: Neutral
Formula: C22H22N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)c2ccccc2)C1
InChI:   InChI=1/C22H22N4O4/c27-22(15-7-3-1-4-8-15)23-18-13-29-21-19(14-30-20(18)21)26-11-16(24-25-26)12-28-17-9-5-2-6-10-17/h1-11,18-21H,12-14H2,(H,23,27)/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -3.72982  SlogP: 2.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438706  Sterimol/B1: 2.44097  Sterimol/B2: 2.83633  Sterimol/B3: 4.47438
  Sterimol/B4: 9.29596  Sterimol/L: 19.8284 
 
 Surface and Volume Properties
  Accessible surface: 701.456  Positive charged surface: 416.494  Negative charged surface: 284.962  Volume: 379.5
  Hydrophobic surface: 571.529  Hydrophilic surface: 129.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.