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CHEMBLOCK-ZINC04632373

 MMsINC code: MMs00567449
Type: Neutral
Formula: C20H23FN4O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2nc3cc(OC)ccc3n2C)cc1
InChI:   InChI=1/C20H23FN4O/c1-23-19-8-7-17(26-2)13-18(19)22-20(23)14-24-9-11-25(12-10-24)16-5-3-15(21)4-6-16/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.429 g/mol  logS: -3.61781  SlogP: 3.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706493  Sterimol/B1: 2.29899  Sterimol/B2: 2.44604  Sterimol/B3: 5.06399
  Sterimol/B4: 7.68918  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 619.571  Positive charged surface: 443.557  Negative charged surface: 176.013  Volume: 342.875
  Hydrophobic surface: 574.263  Hydrophilic surface: 45.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00567450
CHEMBLOCK-ZINC04632373