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MMsINC code: MMs01808127

Type: Neutral
Formula: C₁₆H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)CCC(=O)N1CCN(CC1)C

InChI:

InChI=1/C16H19FN4O2/c1-20-8-10-21(11-9-20)15(22)7-6-14-18-16(19-23-14)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4545 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -3.50897	SlogP: 1.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0523507	Sterimol/B1: 2.52921	Sterimol/B2: 3.78981	Sterimol/B3: 4.25523
Sterimol/B4: 6.01593	Sterimol/L: 18.9763

Surface and Volume Properties
Accessible surface: 573.141	Positive charged surface: 399.247	Negative charged surface: 173.894	Volume: 297.25
Hydrophobic surface: 493.092	Hydrophilic surface: 80.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01808128
IBS-ZINC02224611