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PUBCHEM-ZINC05718736

 MMsINC code: MMs03357483
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(ccc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C20H20ClN3O3/c1-3-27-16-9-7-15(8-10-16)23-19(25)17-12(2)22-20(26)24-18(17)13-5-4-6-14(21)11-13/h4-11,18H,3H2,1-2H3,(H,23,25)(H2,22,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.2177  SlogP: 4.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821361  Sterimol/B1: 3.5494  Sterimol/B2: 4.97241  Sterimol/B3: 5.55092
  Sterimol/B4: 6.21107  Sterimol/L: 17.5754 
 
 Surface and Volume Properties
  Accessible surface: 627.795  Positive charged surface: 347.007  Negative charged surface: 280.788  Volume: 351.375
  Hydrophobic surface: 477.484  Hydrophilic surface: 150.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.