MMsINC Database Search


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MMsINC code: MMs01146178

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCOCC2)-c2ccccc2)cc1

InChI:

InChI=1/C20H18FN3O2/c21-16-6-8-17(9-7-16)24-19(20(25)23-10-12-26-13-11-23)14-18(22-24)15-4-2-1-3-5-15/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.547 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -4.71349	SlogP: 3.1508	Reactive groups: 0

Topological Properties
Globularity: 0.054568	Sterimol/B1: 3.17128	Sterimol/B2: 3.45642	Sterimol/B3: 5.40751
Sterimol/B4: 7.62861	Sterimol/L: 14.6828

Surface and Volume Properties
Accessible surface: 598.3	Positive charged surface: 356.229	Negative charged surface: 242.071	Volume: 327.375
Hydrophobic surface: 543.947	Hydrophilic surface: 54.353

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.