MMsINC Database Search


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MMsINC code: MMs01065927

Type: Neutral
Formula: C₂₃H₂₁FN₄O₂

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)NCc3ccc(OC)cc3)c2-n2cccc2)cc1

InChI:

InChI=1/C23H21FN4O2/c1-16-21(22(29)25-15-17-5-11-20(30-2)12-6-17)23(27-13-3-4-14-27)28(26-16)19-9-7-18(24)8-10-19/h3-14H,15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.864 kcal/mol

Physical Properties
Molecular Weight: 404.445 g/mol	logS: -4.58392	SlogP: 4.31552	Reactive groups: 0

Topological Properties
Globularity: 0.0982065	Sterimol/B1: 2.23632	Sterimol/B2: 3.50442	Sterimol/B3: 4.60251
Sterimol/B4: 8.96315	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 674.61	Positive charged surface: 385.954	Negative charged surface: 288.657	Volume: 384.375
Hydrophobic surface: 590.041	Hydrophilic surface: 84.569

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.