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MMsINC code: MMs02250551

Type: Ionized
Formula: C₂₁H₂₃ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH+]4CCCCC4)c(O)cc3)c2cc1

InChI:

InChI=1/C21H22ClN3O/c22-16-4-6-18-19(8-9-23-20(18)13-16)24-17-5-7-21(26)15(12-17)14-25-10-2-1-3-11-25/h4-9,12-13,26H,1-3,10-11,14H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7934 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -4.56729	SlogP: 4.1726	Reactive groups: 0

Topological Properties
Globularity: 0.0478449	Sterimol/B1: 2.63353	Sterimol/B2: 3.52802	Sterimol/B3: 4.42495
Sterimol/B4: 6.47412	Sterimol/L: 19.2048

Surface and Volume Properties
Accessible surface: 634.962	Positive charged surface: 419.247	Negative charged surface: 210.408	Volume: 358.75
Hydrophobic surface: 559.017	Hydrophilic surface: 75.945

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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Parent related molecule:

MMs02250550
NCID-ZINC01596599