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AURORAFEINCHEMIE-ZINC02098264

 MMsINC code: MMs00449785
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCO
InChI:   InChI=1/C22H20ClN3O3/c23-14-7-5-13(6-8-14)21-20-16(15-3-1-2-4-17(15)24-20)11-18-22(29)25(9-10-27)12-19(28)26(18)21/h1-8,18,21,24,27H,9-12H2/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -4.56678  SlogP: 2.59397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133979  Sterimol/B1: 2.41304  Sterimol/B2: 3.12136  Sterimol/B3: 5.18328
  Sterimol/B4: 11.8502  Sterimol/L: 14.7991 
 
 Surface and Volume Properties
  Accessible surface: 633.097  Positive charged surface: 351.813  Negative charged surface: 275.446  Volume: 367
  Hydrophobic surface: 509.689  Hydrophilic surface: 123.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.