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MMsINC code: MMs02167116

Type: Neutral
Formula: C₁₉H₂₀ClF₃N₄+2

SMILES:

Clc1cc(c[nH+]c1N1CC[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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.926 kcal/mol

Physical Properties
Molecular Weight: 396.844 g/mol	logS: -4.212	SlogP: 3.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0570885	Sterimol/B1: 2.45512	Sterimol/B2: 2.94985	Sterimol/B3: 4.0075
Sterimol/B4: 7.02047	Sterimol/L: 17.544

Surface and Volume Properties
Accessible surface: 612.65	Positive charged surface: 348.147	Negative charged surface: 262	Volume: 349
Hydrophobic surface: 397.825	Hydrophilic surface: 214.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02167117
MAYBRIDGE-ZINC04325029