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IBS-ZINC02272899

 MMsINC code: MMs01820818
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccccc1C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)NCCC
InChI:   InChI=1/C22H22ClN3O2/c1-3-12-24-22(28)19(25-21(27)17-9-4-6-10-18(17)23)13-15-14-26(2)20-11-7-5-8-16(15)20/h4-11,13-14H,3,12H2,1-2H3,(H,24,28)(H,25,27)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.49003  SlogP: 4.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040946  Sterimol/B1: 3.37927  Sterimol/B2: 3.67277  Sterimol/B3: 4.51507
  Sterimol/B4: 9.63189  Sterimol/L: 17.6026 
 
 Surface and Volume Properties
  Accessible surface: 658.43  Positive charged surface: 373.23  Negative charged surface: 279.391  Volume: 377.375
  Hydrophobic surface: 566.974  Hydrophilic surface: 91.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.