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CHEMDIV-ZINC04970296

 MMsINC code: MMs00975707
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1cc2c3n(nc(c3cnc2cc1)-c1cc(OC)ccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H20FN3O/c1-15-7-9-19(11-16(15)2)29-25-21-13-18(26)8-10-23(21)27-14-22(25)24(28-29)17-5-4-6-20(12-17)30-3/h4-14H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -7.66239  SlogP: 6.00524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042653  Sterimol/B1: 2.81036  Sterimol/B2: 3.27945  Sterimol/B3: 4.24481
  Sterimol/B4: 10.0682  Sterimol/L: 16.7358 
 
 Surface and Volume Properties
  Accessible surface: 656.82  Positive charged surface: 391.05  Negative charged surface: 254.737  Volume: 378.375
  Hydrophobic surface: 608.651  Hydrophilic surface: 48.169
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.