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MMsINC code: MMs01688993

Type: Neutral
Formula: C₂₁H₁₉ClN₃+

SMILES:

Clc1ccccc1C(CNc1[nH+]cccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H18ClN3/c22-19-9-3-1-7-15(19)17(14-25-21-11-5-6-12-23-21)18-13-24-20-10-4-2-8-16(18)20/h1-13,17,24H,14H2,(H,23,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9338 kcal/mol

Physical Properties
Molecular Weight: 348.857 g/mol	logS: -4.70609	SlogP: 4.8794	Reactive groups: 0

Topological Properties
Globularity: 0.159439	Sterimol/B1: 2.39907	Sterimol/B2: 2.85875	Sterimol/B3: 5.89472
Sterimol/B4: 9.2868	Sterimol/L: 15.8694

Surface and Volume Properties
Accessible surface: 606.29	Positive charged surface: 356.977	Negative charged surface: 246.436	Volume: 341.875
Hydrophobic surface: 501.724	Hydrophilic surface: 104.566

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

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

MMs01688994
ENAMINE-ZINC06640446