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ENAMINE-ZINC04663138

 MMsINC code: MMs01550902
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccc(nc1)N1C(=O)/C(/c2c(cccc2)C1=O)=C\NC1CCCCC1C
InChI:   InChI=1/C22H22ClN3O2/c1-14-6-2-5-9-19(14)24-13-18-16-7-3-4-8-17(16)21(27)26(22(18)28)20-11-10-15(23)12-25-20/h3-4,7-8,10-14,19,24H,2,5-6,9H2,1H3/b18-13-/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.26801  SlogP: 4.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994383  Sterimol/B1: 2.07913  Sterimol/B2: 5.9178  Sterimol/B3: 6.38583
  Sterimol/B4: 8.40544  Sterimol/L: 15.3524 
 
 Surface and Volume Properties
  Accessible surface: 654.864  Positive charged surface: 377.72  Negative charged surface: 277.144  Volume: 371
  Hydrophobic surface: 573.296  Hydrophilic surface: 81.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01550903
ENAMINE-ZINC04663138