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CHEMDIV-ZINC04917780

 MMsINC code: MMs00966720
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc(ccc1)Cn1c2c(C=NN(CC(=O)NCCC)C2=O)c2c1cccc2
InChI:   InChI=1/C22H21ClN4O2/c1-2-10-24-20(28)14-27-22(29)21-18(12-25-27)17-8-3-4-9-19(17)26(21)13-15-6-5-7-16(23)11-15/h3-9,11-12H,2,10,13-14H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.32723  SlogP: 3.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686846  Sterimol/B1: 2.68248  Sterimol/B2: 5.14567  Sterimol/B3: 5.94786
  Sterimol/B4: 6.95347  Sterimol/L: 17.9789 
 
 Surface and Volume Properties
  Accessible surface: 674.302  Positive charged surface: 390.083  Negative charged surface: 278.52  Volume: 380.125
  Hydrophobic surface: 534.393  Hydrophilic surface: 139.909
 
 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.