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CHEMDIV-ZINC06937476

 MMsINC code: MMs01065122
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccc(OC)cc1CCNC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O
InChI:   InChI=1/C22H22N4O4/c1-29-15-7-8-19(30-2)14(11-15)9-10-23-20(27)13-26-22(28)21-17(12-24-26)16-5-3-4-6-18(16)25-21/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.33218  SlogP: 2.33367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623323  Sterimol/B1: 2.51386  Sterimol/B2: 3.11121  Sterimol/B3: 5.32658
  Sterimol/B4: 8.71954  Sterimol/L: 20.9625 
 
 Surface and Volume Properties
  Accessible surface: 709.04  Positive charged surface: 487.023  Negative charged surface: 216.903  Volume: 380.875
  Hydrophobic surface: 543.896  Hydrophilic surface: 165.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.