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COMGENEX-ZINC04607716

 MMsINC code: MMs01151985
Type: Neutral
Formula: C20H19FN4O2
SMILES:   Fc1cc(NC(=O)N2CCCC2c2onc(n2)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C20H19FN4O2/c1-13-5-2-6-14(11-13)18-23-19(27-24-18)17-9-4-10-25(17)20(26)22-16-8-3-7-15(21)12-16/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.396 g/mol  logS: -6.21023  SlogP: 4.64862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991045  Sterimol/B1: 2.45469  Sterimol/B2: 4.73193  Sterimol/B3: 5.82648
  Sterimol/B4: 8.12293  Sterimol/L: 16.0267 
 
 Surface and Volume Properties
  Accessible surface: 638.93  Positive charged surface: 372.722  Negative charged surface: 266.207  Volume: 339
  Hydrophobic surface: 572.362  Hydrophilic surface: 66.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.