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CHEMDIV-ZINC02688266

 MMsINC code: MMs00884124
Type: Neutral
Formula: C25H18FN3O2
SMILES:   Fc1ccccc1CN1C=C2C(=NN=C2c2ccccc2)c2c1cc1OCCOc1c2
InChI:   InChI=1/C25H18FN3O2/c26-20-9-5-4-8-17(20)14-29-15-19-24(16-6-2-1-3-7-16)27-28-25(19)18-12-22-23(13-21(18)29)31-11-10-30-22/h1-9,12-13,15H,10-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.436 g/mol  logS: -6.91023  SlogP: 4.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531812  Sterimol/B1: 3.52028  Sterimol/B2: 3.78325  Sterimol/B3: 4.5063
  Sterimol/B4: 7.46235  Sterimol/L: 17.5305 
 
 Surface and Volume Properties
  Accessible surface: 638.635  Positive charged surface: 383.974  Negative charged surface: 254.662  Volume: 375.375
  Hydrophobic surface: 553.306  Hydrophilic surface: 85.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.