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MMsINC code: MMs00714870

Type: Neutral
Formula: C₂₂H₂₇ClN₃+

SMILES:

Clc1ccc(cc1)-c1c(c2CCCCCCCCCCc2[nH+]c1N)C#N

InChI:

InChI=1/C22H26ClN3/c23-17-13-11-16(12-14-17)21-19(15-24)18-9-7-5-3-1-2-4-6-8-10-20(18)26-22(21)25/h11-14H,1-10H2,(H2,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9946 kcal/mol

Physical Properties
Molecular Weight: 368.932 g/mol	logS: -7.82622	SlogP: 5.49432	Reactive groups: 0

Topological Properties
Globularity: 0.0714571	Sterimol/B1: 2.49774	Sterimol/B2: 4.47733	Sterimol/B3: 4.66481
Sterimol/B4: 5.68578	Sterimol/L: 17.9903

Surface and Volume Properties
Accessible surface: 628.537	Positive charged surface: 406.403	Negative charged surface: 221.86	Volume: 378.5
Hydrophobic surface: 501.433	Hydrophilic surface: 127.104

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00714871
CHEMBRIDGE-ZINC02746019