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CHEMDIV-ZINC07006474

 MMsINC code: MMs01071494
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1ccc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C22H19ClN4O2/c1-14-5-10-18(12-15(14)2)27-22(29)19-4-3-11-24-21(19)26(27)13-20(28)25-17-8-6-16(23)7-9-17/h3-12H,13H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -5.93179  SlogP: 4.37234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179608  Sterimol/B1: 3.50096  Sterimol/B2: 3.70543  Sterimol/B3: 4.90054
  Sterimol/B4: 10.8113  Sterimol/L: 15.2222 
 
 Surface and Volume Properties
  Accessible surface: 673.805  Positive charged surface: 372.053  Negative charged surface: 301.752  Volume: 374.375
  Hydrophobic surface: 583.901  Hydrophilic surface: 89.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.