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ASINEX-ZINC02431619

 MMsINC code: MMs00271182
Type: Neutral
Formula: C20H17N3O4
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2cc(OC)ccc2)C1
InChI:   InChI=1/C20H17N3O4/c1-26-14-5-2-4-12(8-14)19(25)23-20-21-11-15-16(22-20)9-13(10-17(15)24)18-6-3-7-27-18/h2-8,11,13H,9-10H2,1H3,(H,21,22,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.88897  SlogP: 3.24317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154255  Sterimol/B1: 3.20677  Sterimol/B2: 3.56272  Sterimol/B3: 4.71402
  Sterimol/B4: 5.22643  Sterimol/L: 20.8947 
 
 Surface and Volume Properties
  Accessible surface: 620.452  Positive charged surface: 389.267  Negative charged surface: 231.185  Volume: 332.25
  Hydrophobic surface: 496.456  Hydrophilic surface: 123.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.