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COMGENEX-ZINC05100079

 MMsINC code: MMs01175491
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24ClN3O2/c1-14(2)15(3)24-22(27)21-13-20(18-7-5-6-8-19(18)23)25-26(21)16-9-11-17(28-4)12-10-16/h5-15H,1-4H3,(H,24,27)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -6.07565  SlogP: 4.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079205  Sterimol/B1: 3.62619  Sterimol/B2: 3.98674  Sterimol/B3: 7.95029
  Sterimol/B4: 8.79653  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 679.347  Positive charged surface: 406.884  Negative charged surface: 272.463  Volume: 382.375
  Hydrophobic surface: 574.585  Hydrophilic surface: 104.762
 
 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.