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CHEMBRIDGE-ZINC01895472

 MMsINC code: MMs00699636
Type: Neutral
Formula: C25H23FN4O
SMILES:   Fc1ccc(cc1)-c1nnc(N2CCN(CC2)c2ccccc2OC)c2c1cccc2
InChI:   InChI=1/C25H23FN4O/c1-31-23-9-5-4-8-22(23)29-14-16-30(17-15-29)25-21-7-3-2-6-20(21)24(27-28-25)18-10-12-19(26)13-11-18/h2-13H,14-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.484 g/mol  logS: -6.84724  SlogP: 4.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327508  Sterimol/B1: 2.4735  Sterimol/B2: 3.39025  Sterimol/B3: 3.76705
  Sterimol/B4: 9.15604  Sterimol/L: 20.1877 
 
 Surface and Volume Properties
  Accessible surface: 694.158  Positive charged surface: 432.298  Negative charged surface: 248.484  Volume: 397
  Hydrophobic surface: 637.154  Hydrophilic surface: 57.004
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.