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ASINEX-ZINC02568731

 MMsINC code: MMs00275029
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccc(cc1)C1NC(=O)N(C)C(C)=C1C(OCCOc1ccccc1)=O
InChI:   InChI=1/C21H21ClN2O4/c1-14-18(20(25)28-13-12-27-17-6-4-3-5-7-17)19(23-21(26)24(14)2)15-8-10-16(22)11-9-15/h3-11,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -4.99058  SlogP: 4.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729708  Sterimol/B1: 3.01287  Sterimol/B2: 3.02729  Sterimol/B3: 4.58091
  Sterimol/B4: 7.88435  Sterimol/L: 17.0103 
 
 Surface and Volume Properties
  Accessible surface: 611.54  Positive charged surface: 356.337  Negative charged surface: 255.202  Volume: 367.125
  Hydrophobic surface: 526.123  Hydrophilic surface: 85.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.