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CHEMDIV-ZINC04791354

 MMsINC code: MMs00956155
Type: Neutral
Formula: C22H22N4O4
SMILES:   O=C1N(CCOC)C(=O)Nc2c1ccc(c2)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O4/c1-30-11-10-26-21(28)17-7-6-14(12-19(17)25-22(26)29)20(27)23-9-8-15-13-24-18-5-3-2-4-16(15)18/h2-7,12-13,24H,8-11H2,1H3,(H,23,27)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.23995  SlogP: 2.77447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362175  Sterimol/B1: 2.53069  Sterimol/B2: 3.76232  Sterimol/B3: 4.07022
  Sterimol/B4: 7.00714  Sterimol/L: 21.529 
 
 Surface and Volume Properties
  Accessible surface: 696.294  Positive charged surface: 464.993  Negative charged surface: 226.579  Volume: 377.75
  Hydrophobic surface: 514.076  Hydrophilic surface: 182.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.