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ASINEX-ZINC00814184

 MMsINC code: MMs00177450
Type: Neutral
Formula: C19H18ClN3O4
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C19H18ClN3O4/c1-10-15(18(25)22-12-6-4-3-5-7-12)16(23-19(26)21-10)11-8-13(20)17(24)14(9-11)27-2/h3-9,16,24H,1-2H3,(H,22,25)(H2,21,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.823 g/mol  logS: -4.52854  SlogP: 3.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265363  Sterimol/B1: 2.30025  Sterimol/B2: 3.56797  Sterimol/B3: 5.93296
  Sterimol/B4: 9.83711  Sterimol/L: 14.6253 
 
 Surface and Volume Properties
  Accessible surface: 592.39  Positive charged surface: 332.403  Negative charged surface: 259.988  Volume: 342.125
  Hydrophobic surface: 422.222  Hydrophilic surface: 170.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.