MMsINC Database Search


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MMsINC code: MMs02106947

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1cc(ccc1)Cn1c2cc(C)c(cc2nc1C1=CC=CNC1=O)C

InChI:

InChI=1/C21H18FN3O/c1-13-9-18-19(10-14(13)2)25(12-15-5-3-6-16(22)11-15)20(24-18)17-7-4-8-23-21(17)26/h3-11H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6871 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -5.62408	SlogP: 4.13384	Reactive groups: 0

Topological Properties
Globularity: 0.118417	Sterimol/B1: 2.71184	Sterimol/B2: 3.08734	Sterimol/B3: 4.6235
Sterimol/B4: 8.01383	Sterimol/L: 14.8043

Surface and Volume Properties
Accessible surface: 577.041	Positive charged surface: 314.063	Negative charged surface: 262.978	Volume: 330.25
Hydrophobic surface: 483.737	Hydrophilic surface: 93.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.