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CHEMDIV-ZINC04615967

 MMsINC code: MMs00939254
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H22N4O4/c1-14-9-21-22(26-27(25-21)16-5-7-17(29-2)8-6-16)13-20(14)24-23(28)15-10-18(30-3)12-19(11-15)31-4/h5-13H,1-4H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.15613  SlogP: 4.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092112  Sterimol/B1: 2.13587  Sterimol/B2: 2.22505  Sterimol/B3: 3.66741
  Sterimol/B4: 9.27864  Sterimol/L: 22.7082 
 
 Surface and Volume Properties
  Accessible surface: 719.499  Positive charged surface: 480.823  Negative charged surface: 238.676  Volume: 392.125
  Hydrophobic surface: 613.649  Hydrophilic surface: 105.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.