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ASINEX-ZINC04797927

 MMsINC code: MMs00371371
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1COc1cc(ccc1)\C=N\Nc1nc(cc(COC)c1C#N)C
InChI:   InChI=1/C23H21ClN4O2/c1-16-10-19(14-29-2)21(12-25)23(27-16)28-26-13-17-6-5-8-20(11-17)30-15-18-7-3-4-9-22(18)24/h3-11,13H,14-15H2,1-2H3,(H,27,28)/b26-13+

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Potential Energy
Epot(MMFF94)=110.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.39312  SlogP: 5.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00317594  Sterimol/B1: 1.969  Sterimol/B2: 2.3784  Sterimol/B3: 2.51232
  Sterimol/B4: 8.74085  Sterimol/L: 24.0078 
 
 Surface and Volume Properties
  Accessible surface: 750.517  Positive charged surface: 445.847  Negative charged surface: 304.67  Volume: 400.875
  Hydrophobic surface: 623.704  Hydrophilic surface: 126.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.