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COMGENEX-ZINC04572896

 MMsINC code: MMs01147974
Type: Neutral
Formula: C21H20F2N4O2
SMILES:   Fc1cc(NC(=O)N2CCC(CC2)c2onc(n2)-c2cc(ccc2)C)ccc1F
InChI:   InChI=1/C21H20F2N4O2/c1-13-3-2-4-15(11-13)19-25-20(29-26-19)14-7-9-27(10-8-14)21(28)24-16-5-6-17(22)18(23)12-16/h2-6,11-12,14H,7-10H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.413 g/mol  logS: -6.44124  SlogP: 4.73472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408552  Sterimol/B1: 2.27107  Sterimol/B2: 3.52695  Sterimol/B3: 4.21517
  Sterimol/B4: 6.24009  Sterimol/L: 21.5879 
 
 Surface and Volume Properties
  Accessible surface: 666.522  Positive charged surface: 383.594  Negative charged surface: 282.929  Volume: 356.625
  Hydrophobic surface: 586.408  Hydrophilic surface: 80.114
 
 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.