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COMGENEX-ZINC00745208

 MMsINC code: MMs01126953
Type: Neutral
Formula: C18H23Cl2N3O
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1n(nc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C18H23Cl2N3O/c1-17(2,3)14-10-15(23(22-14)18(4,5)6)21-16(24)11-7-8-12(19)13(20)9-11/h7-10H,1-6H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.308 g/mol  logS: -5.36509  SlogP: 5.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713684  Sterimol/B1: 2.23118  Sterimol/B2: 2.85629  Sterimol/B3: 5.01702
  Sterimol/B4: 8.02617  Sterimol/L: 17.0482 
 
 Surface and Volume Properties
  Accessible surface: 617.156  Positive charged surface: 315.453  Negative charged surface: 301.703  Volume: 347.875
  Hydrophobic surface: 481.832  Hydrophilic surface: 135.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.