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COMGENEX-ZINC04499875

 MMsINC code: MMs01142321
Type: Neutral
Formula: C21H20F2N4O2
SMILES:   Fc1cc(NC(=O)N2CC(CCC2)c2onc(n2)-c2cc(ccc2)C)ccc1F
InChI:   InChI=1/C21H20F2N4O2/c1-13-4-2-5-14(10-13)19-25-20(29-26-19)15-6-3-9-27(12-15)21(28)24-16-7-8-17(22)18(23)11-16/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,24,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.89 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: 0.0365687  Sterimol/B1: 2.337  Sterimol/B2: 4.94575  Sterimol/B3: 5.20742
  Sterimol/B4: 5.77423  Sterimol/L: 20.9379 
 
 Surface and Volume Properties
  Accessible surface: 666.537  Positive charged surface: 383.2  Negative charged surface: 283.336  Volume: 356.375
  Hydrophobic surface: 588.398  Hydrophilic surface: 78.139
 
 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.