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CHEMDIV-ZINC02926257

 MMsINC code: MMs00892480
Type: Neutral
Formula: C20H20F2N4O2
SMILES:   Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCN2CCOCC2)ccc1F
InChI:   InChI=1/C20H20F2N4O2/c21-16-3-2-15(12-17(16)22)26-13-24-18-11-14(1-4-19(18)26)20(27)23-5-6-25-7-9-28-10-8-25/h1-4,11-13H,5-10H2,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.402 g/mol  logS: -4.44791  SlogP: 2.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234194  Sterimol/B1: 2.83564  Sterimol/B2: 3.47503  Sterimol/B3: 4.84018
  Sterimol/B4: 4.92269  Sterimol/L: 19.5704 
 
 Surface and Volume Properties
  Accessible surface: 642.114  Positive charged surface: 419.304  Negative charged surface: 222.81  Volume: 347.375
  Hydrophobic surface: 555.785  Hydrophilic surface: 86.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00892481
CHEMDIV-ZINC02926257