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ANALYTICONDISCOVERY-ZINC05397828

 MMsINC code: MMs00036103
Type: Neutral
Formula: C22H22N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C22H22N4O4/c1-28-16-9-7-15(8-10-16)22(27)23-18-12-29-21-19(13-30-20(18)21)26-11-17(24-25-26)14-5-3-2-4-6-14/h2-11,18-21H,12-13H2,1H3,(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)=119.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.20418  SlogP: 2.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398266  Sterimol/B1: 2.17934  Sterimol/B2: 3.15338  Sterimol/B3: 3.94442
  Sterimol/B4: 9.23259  Sterimol/L: 19.2299 
 
 Surface and Volume Properties
  Accessible surface: 686.616  Positive charged surface: 431.867  Negative charged surface: 254.749  Volume: 376.25
  Hydrophobic surface: 561.396  Hydrophilic surface: 125.22
 
 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.