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ANALYTICONDISCOVERY-ZINC04260958

 MMsINC code: MMs00034913
Type: Neutral
Formula: C22H22N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)COc2ccccc2)C1
InChI:   InChI=1/C22H22N4O4/c27-20(14-28-16-9-5-2-6-10-16)23-18-12-29-22-19(13-30-21(18)22)26-11-17(24-25-26)15-7-3-1-4-8-15/h1-11,18-19,21-22H,12-14H2,(H,23,27)/t18-,19-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.23062  SlogP: 1.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308237  Sterimol/B1: 2.37412  Sterimol/B2: 3.61582  Sterimol/B3: 3.65053
  Sterimol/B4: 8.39775  Sterimol/L: 21.7843 
 
 Surface and Volume Properties
  Accessible surface: 708.261  Positive charged surface: 422.38  Negative charged surface: 285.881  Volume: 378.25
  Hydrophobic surface: 573.509  Hydrophilic surface: 134.752
 
 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.