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CHEMDIV-ZINC07000392

 MMsINC code: MMs01069271
Type: Neutral
Formula: C20H24F2N4O
SMILES:   Fc1cc(F)ccc1-n1ncc(C(=O)NC2CCCC2)c1C1CCNCC1
InChI:   InChI=1/C20H24F2N4O/c21-14-5-6-18(17(22)11-14)26-19(13-7-9-23-10-8-13)16(12-24-26)20(27)25-15-3-1-2-4-15/h5-6,11-13,15,23H,1-4,7-10H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.435 g/mol  logS: -3.61263  SlogP: 3.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900109  Sterimol/B1: 2.38294  Sterimol/B2: 4.17164  Sterimol/B3: 5.01319
  Sterimol/B4: 6.63261  Sterimol/L: 17.2464 
 
 Surface and Volume Properties
  Accessible surface: 615.866  Positive charged surface: 425.743  Negative charged surface: 190.123  Volume: 347
  Hydrophobic surface: 557.339  Hydrophilic surface: 58.527
 
 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


MMs01069272
CHEMDIV-ZINC07000392