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AURORAFEINCHEMIE-ZINC06727256

 MMsINC code: MMs00479933
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccccc1NC(=O)C(NC(OCC)=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20ClN3O3/c1-2-27-20(26)24-18(19(25)23-17-10-6-4-8-15(17)21)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,2,11H2,1H3,(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)=82.2546 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: 0.0449366  Sterimol/B1: 2.32102  Sterimol/B2: 2.71282  Sterimol/B3: 3.4429
  Sterimol/B4: 12.2413  Sterimol/L: 16.6431 
 
 Surface and Volume Properties
  Accessible surface: 638.551  Positive charged surface: 366.366  Negative charged surface: 267.819  Volume: 354.5
  Hydrophobic surface: 511.855  Hydrophilic surface: 126.696
 
 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.