MMsINC Database Search


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MMsINC code: MMs00078128

Type: Neutral
Formula: C₁₆H₂₂FN₃O₃

SMILES:

Fc1ccc(NC(=O)CCN2CCN(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C16H22FN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.851 kcal/mol

Physical Properties
Molecular Weight: 323.368 g/mol	logS: -2.28121	SlogP: 1.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0299757	Sterimol/B1: 2.06154	Sterimol/B2: 2.53394	Sterimol/B3: 4.04712
Sterimol/B4: 6.82812	Sterimol/L: 20.0114

Surface and Volume Properties
Accessible surface: 601.448	Positive charged surface: 429.858	Negative charged surface: 171.591	Volume: 307.25
Hydrophobic surface: 500.27	Hydrophilic surface: 101.178

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

MMs00078129
ASINEX-ZINC00119949