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ASINEX-ZINC04697010

 MMsINC code: MMs00360665
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCOC
InChI:   InChI=1/C20H21ClN2O3/c1-26-13-5-12-22-20(25)18(14-15-8-10-17(21)11-9-15)23-19(24)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,25)(H,23,24)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -5.12155  SlogP: 3.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612934  Sterimol/B1: 2.3792  Sterimol/B2: 2.81088  Sterimol/B3: 4.39116
  Sterimol/B4: 10.4457  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 663.074  Positive charged surface: 399.185  Negative charged surface: 263.889  Volume: 356.875
  Hydrophobic surface: 596.558  Hydrophilic surface: 66.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.