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ASINEX-ZINC04993363

 MMsINC code: MMs00425947
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1cc2c(N(CCCOc3ccccc3C)C(=O)C2NC(=O)C)cc1
InChI:   InChI=1/C20H21ClN2O3/c1-13-6-3-4-7-18(13)26-11-5-10-23-17-9-8-15(21)12-16(17)19(20(23)25)22-14(2)24/h3-4,6-9,12,19H,5,10-11H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -4.72456  SlogP: 3.73682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751099  Sterimol/B1: 2.13248  Sterimol/B2: 5.18454  Sterimol/B3: 6.56838
  Sterimol/B4: 6.57687  Sterimol/L: 18.3264 
 
 Surface and Volume Properties
  Accessible surface: 658.937  Positive charged surface: 368.78  Negative charged surface: 290.157  Volume: 350.875
  Hydrophobic surface: 580.428  Hydrophilic surface: 78.509
 
 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.