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AURORAFEINCHEMIE-ZINC04083127

 MMsINC code: MMs00467431
Type: Neutral
Formula: C21H18ClN3O2
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CNC2=O)C
InChI:   InChI=1/C21H18ClN3O2/c1-21-19-18(13-7-3-5-9-16(13)24-19)14(12-6-2-4-8-15(12)22)11-25(21)17(26)10-23-20(21)27/h2-9,14,24H,10-11H2,1H3,(H,23,27)/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.847 g/mol  logS: -5.07708  SlogP: 3.4519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264437  Sterimol/B1: 2.40935  Sterimol/B2: 2.84765  Sterimol/B3: 5.27462
  Sterimol/B4: 9.42494  Sterimol/L: 13.2768 
 
 Surface and Volume Properties
  Accessible surface: 549.395  Positive charged surface: 293.228  Negative charged surface: 252.483  Volume: 338.875
  Hydrophobic surface: 427.412  Hydrophilic surface: 121.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.