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CHEMDIV-ZINC07006472

 MMsINC code: MMs01071493
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(C)c(cc2)C)ccc1
InChI:   InChI=1/C22H19ClN4O2/c1-14-8-9-18(11-15(14)2)27-22(29)19-7-4-10-24-21(19)26(27)13-20(28)25-17-6-3-5-16(23)12-17/h3-12H,13H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.631 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: 0.178257  Sterimol/B1: 3.50141  Sterimol/B2: 4.90036  Sterimol/B3: 4.96205
  Sterimol/B4: 10.7821  Sterimol/L: 14.2162 
 
 Surface and Volume Properties
  Accessible surface: 675.071  Positive charged surface: 372.655  Negative charged surface: 302.416  Volume: 370.625
  Hydrophobic surface: 585.167  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.