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AURORAFEINCHEMIE-ZINC06727257

 MMsINC code: MMs00479934
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(NC(=O)C(NC(OCC)=O)Cc2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C20H20ClN3O3/c1-2-27-20(26)24-18(19(25)23-15-7-5-6-14(21)11-15)10-13-12-22-17-9-4-3-8-16(13)17/h3-9,11-12,18,22H,2,10H2,1H3,(H,23,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.01713  SlogP: 4.11717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499105  Sterimol/B1: 2.31359  Sterimol/B2: 3.1195  Sterimol/B3: 3.42268
  Sterimol/B4: 12.187  Sterimol/L: 16.6401 
 
 Surface and Volume Properties
  Accessible surface: 661.506  Positive charged surface: 372.107  Negative charged surface: 285.175  Volume: 356
  Hydrophobic surface: 526.025  Hydrophilic surface: 135.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.