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COMGENEX-ZINC06874220

 MMsINC code: MMs01220838
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1OC)C(=O)NC(C)C
InChI:   InChI=1/C22H26ClN3O3/c1-15(2)24-22(27)26(13-16-7-6-8-17(23)11-16)14-18-12-20(25-29-18)19-9-4-5-10-21(19)28-3/h4-11,15,18H,12-14H2,1-3H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -5.06289  SlogP: 4.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062044  Sterimol/B1: 2.56679  Sterimol/B2: 2.99348  Sterimol/B3: 4.64842
  Sterimol/B4: 9.40973  Sterimol/L: 19.0422 
 
 Surface and Volume Properties
  Accessible surface: 708.679  Positive charged surface: 441.822  Negative charged surface: 266.857  Volume: 398.25
  Hydrophobic surface: 614.484  Hydrophilic surface: 94.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.