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COMGENEX-ZINC06775319

 MMsINC code: MMs01207467
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1cc2nc(nc(NCCNC(=O)c3occc3)c2cc1)-c1ccc(F)cc1
InChI:   InChI=1/C21H16ClFN4O2/c22-14-5-8-16-17(12-14)26-19(13-3-6-15(23)7-4-13)27-20(16)24-9-10-25-21(28)18-2-1-11-29-18/h1-8,11-12H,9-10H2,(H,25,28)(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.836 g/mol  logS: -7.64911  SlogP: 4.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371761  Sterimol/B1: 2.37443  Sterimol/B2: 2.37607  Sterimol/B3: 6.91872
  Sterimol/B4: 7.55571  Sterimol/L: 18.6138 
 
 Surface and Volume Properties
  Accessible surface: 676.618  Positive charged surface: 325.149  Negative charged surface: 341.229  Volume: 363.25
  Hydrophobic surface: 573.104  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.