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ASINEX-ZINC02501415

 MMsINC code: MMs00273686
Type: Neutral
Formula: C22H21N3O4
SMILES:   o1c2ncnc(NCCO)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -7.32507  SlogP: 3.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673869  Sterimol/B1: 2.53159  Sterimol/B2: 3.02828  Sterimol/B3: 4.26238
  Sterimol/B4: 11.7208  Sterimol/L: 16.8015 
 
 Surface and Volume Properties
  Accessible surface: 646.849  Positive charged surface: 498.182  Negative charged surface: 143.701  Volume: 370.125
  Hydrophobic surface: 490.962  Hydrophilic surface: 155.887
 
 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.