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MMsINC code: MMs02373311

Type: Neutral
Formula: C₁₈H₁₉ClFN₄+

SMILES:

Clc1ccc(cc1)-c1[nH]c2cc(F)c(N3CC[NH+](CC3)C)cc2n1

InChI:

InChI=1/C18H18ClFN4/c1-23-6-8-24(9-7-23)17-11-16-15(10-14(17)20)21-18(22-16)12-2-4-13(19)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7214 kcal/mol

Physical Properties
Molecular Weight: 345.829 g/mol	logS: -5.46926	SlogP: 2.3571	Reactive groups: 0

Topological Properties
Globularity: 0.0297836	Sterimol/B1: 2.35642	Sterimol/B2: 3.87336	Sterimol/B3: 4.73433
Sterimol/B4: 5.00959	Sterimol/L: 19.9181

Surface and Volume Properties
Accessible surface: 581.648	Positive charged surface: 379.154	Negative charged surface: 202.493	Volume: 321.75
Hydrophobic surface: 489.235	Hydrophilic surface: 92.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02373313
NCID-ZINC01859988