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KEYORGANICS-ZINC01396338

 MMsINC code: MMs02103301
Type: Neutral
Formula: C22H23ClN4O2
SMILES:   Clc1n(nc(C)c1C(=O)NC(C(=O)Nc1c(cccc1C)C)c1ccccc1)C
InChI:   InChI=1/C22H23ClN4O2/c1-13-9-8-10-14(2)18(13)24-22(29)19(16-11-6-5-7-12-16)25-21(28)17-15(3)26-27(4)20(17)23/h5-12,19H,1-4H3,(H,24,29)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.905 g/mol  logS: -5.30527  SlogP: 4.56326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10111  Sterimol/B1: 2.38466  Sterimol/B2: 3.5259  Sterimol/B3: 4.71194
  Sterimol/B4: 10.0777  Sterimol/L: 17.0041 
 
 Surface and Volume Properties
  Accessible surface: 664.181  Positive charged surface: 392.242  Negative charged surface: 271.939  Volume: 389.625
  Hydrophobic surface: 597.106  Hydrophilic surface: 67.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.