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ENAMINE-ZINC02726577

 MMsINC code: MMs01286936
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NCc2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-13-7-9-14(10-8-13)11-22-17(25)12-24-18(26)20(2,23-19(24)27)15-5-3-4-6-16(15)21/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.27828  SlogP: 3.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054552  Sterimol/B1: 2.88138  Sterimol/B2: 3.79323  Sterimol/B3: 5.00704
  Sterimol/B4: 5.21605  Sterimol/L: 19.936 
 
 Surface and Volume Properties
  Accessible surface: 649.231  Positive charged surface: 359.582  Negative charged surface: 289.649  Volume: 351.875
  Hydrophobic surface: 503.932  Hydrophilic surface: 145.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.