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MMsINC code: MMs01763068

Type: Neutral
Formula: C₂₃H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1cc(OCC)c(O)cc1

InChI:

InChI=1/C23H19FN2O2/c1-2-28-20-14-17(10-13-19(20)27)23-25-21(15-6-4-3-5-7-15)22(26-23)16-8-11-18(24)12-9-16/h3-14,27H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4471 kcal/mol

Physical Properties
Molecular Weight: 374.415 g/mol	logS: -7.77574	SlogP: 5.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0328232	Sterimol/B1: 2.94584	Sterimol/B2: 3.3169	Sterimol/B3: 3.94781
Sterimol/B4: 7.97309	Sterimol/L: 16.7793

Surface and Volume Properties
Accessible surface: 656.876	Positive charged surface: 392.914	Negative charged surface: 263.962	Volume: 355.875
Hydrophobic surface: 561.08	Hydrophilic surface: 95.796

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.