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MMsINC code: MMs02167118

Type: Ionized
Formula: C₁₉H₁₉ClF₃N₄+

SMILES:

Clc1cc(cnc1N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)C(F)(F)F

InChI:

InChI=1/C19H18ClF3N4/c20-16-9-14(19(21,22)23)11-25-18(16)27-7-5-26(6-8-27)12-13-10-24-17-4-2-1-3-15(13)17/h1-4,9-11,24H,5-8,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1278 kcal/mol

Physical Properties
Molecular Weight: 395.836 g/mol	logS: -4.23639	SlogP: 3.7181	Reactive groups: 0

Topological Properties
Globularity: 0.0647474	Sterimol/B1: 2.5678	Sterimol/B2: 2.76921	Sterimol/B3: 4.54342
Sterimol/B4: 6.70556	Sterimol/L: 18.0502

Surface and Volume Properties
Accessible surface: 609.558	Positive charged surface: 338.925	Negative charged surface: 266.642	Volume: 346.25
Hydrophobic surface: 426.389	Hydrophilic surface: 183.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02167116
MAYBRIDGE-ZINC04325029