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CHEMBLOCK-ZINC04742754

 MMsINC code: MMs00575508
Type: Neutral
Formula: C22H20N4O4
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(NC(=O)C(O)c1ccccc1)c2)-c1ccccc1)C
InChI:   InChI=1/C22H20N4O4/c1-24-16-13-26(23-20(28)19(27)15-11-7-4-8-12-15)18(14-9-5-3-6-10-14)17(16)21(29)25(2)22(24)30/h3-13,19,27H,1-2H3,(H,23,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -4.30818  SlogP: 2.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949639  Sterimol/B1: 1.969  Sterimol/B2: 3.7497  Sterimol/B3: 4.20522
  Sterimol/B4: 10.7284  Sterimol/L: 15.9294 
 
 Surface and Volume Properties
  Accessible surface: 645.012  Positive charged surface: 400.25  Negative charged surface: 244.762  Volume: 371.625
  Hydrophobic surface: 499.962  Hydrophilic surface: 145.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.