MMsINC Database Search


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MMsINC code: MMs01438209

Type: Neutral
Formula: C₁₈H₁₆ClF₄N₃O

SMILES:

Clc1cccc(F)c1CC(=O)N1CCN(CC1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C18H16ClF4N3O/c19-14-2-1-3-15(20)13(14)10-17(27)26-8-6-25(7-9-26)16-5-4-12(11-24-16)18(21,22)23/h1-5,11H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.625 kcal/mol

Physical Properties
Molecular Weight: 401.791 g/mol	logS: -4.49602	SlogP: 4.09567	Reactive groups: 0

Topological Properties
Globularity: 0.0649331	Sterimol/B1: 2.93728	Sterimol/B2: 3.29208	Sterimol/B3: 4.29008
Sterimol/B4: 5.57036	Sterimol/L: 18.7535

Surface and Volume Properties
Accessible surface: 603.676	Positive charged surface: 304.898	Negative charged surface: 298.778	Volume: 327
Hydrophobic surface: 458.419	Hydrophilic surface: 145.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.