MMsINC Database Search


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MMsINC code: MMs02525077

Type: Ionized
Formula: C₁₈H₁₈ClF₃N₃O₃+

SMILES:

Clc1ccc(cc1NC(=O)C[NH+]1CCN(CC1)C(=O)c1occc1)C(F)(F)F

InChI:

InChI=1/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7397 kcal/mol

Physical Properties
Molecular Weight: 416.807 g/mol	logS: -4.9862	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0621378	Sterimol/B1: 3.18154	Sterimol/B2: 3.35107	Sterimol/B3: 5.13703
Sterimol/B4: 6.48393	Sterimol/L: 18.413

Surface and Volume Properties
Accessible surface: 646.085	Positive charged surface: 317.09	Negative charged surface: 328.996	Volume: 347.125
Hydrophobic surface: 455.256	Hydrophilic surface: 190.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02525076
NIH-ZINC02939616