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ASINEX-ZINC03666182

 MMsINC code: MMs00289663
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   ClCCNC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22ClN3O3/c22-10-11-23-20(26)19(12-16-13-24-18-9-5-4-8-17(16)18)25-21(27)28-14-15-6-2-1-3-7-15/h1-9,13,19,24H,10-12,14H2,(H,23,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.66495  SlogP: 3.62677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0778611  Sterimol/B1: 3.51911  Sterimol/B2: 4.02033  Sterimol/B3: 4.03327
  Sterimol/B4: 9.11685  Sterimol/L: 18.1377 
 
 Surface and Volume Properties
  Accessible surface: 696.007  Positive charged surface: 392.931  Negative charged surface: 300.482  Volume: 373.875
  Hydrophobic surface: 500.48  Hydrophilic surface: 195.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.