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CHEMDIV-ZINC04970112

 MMsINC code: MMs00975583
Type: Neutral
Formula: C26H22FN3O
SMILES:   Fc1ccc(cc1)-c1nn(c2c1cnc1c2cc(OCC)cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H22FN3O/c1-4-31-21-11-12-24-22(14-21)26-23(15-28-24)25(18-6-8-19(27)9-7-18)29-30(26)20-10-5-16(2)17(3)13-20/h5-15H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.48 g/mol  logS: -7.9896  SlogP: 6.39534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433468  Sterimol/B1: 3.49041  Sterimol/B2: 3.78441  Sterimol/B3: 4.30659
  Sterimol/B4: 9.18076  Sterimol/L: 18.6232 
 
 Surface and Volume Properties
  Accessible surface: 692.214  Positive charged surface: 408.289  Negative charged surface: 274.368  Volume: 397.75
  Hydrophobic surface: 626.711  Hydrophilic surface: 65.503
 
 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.