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MMsINC code: MMs01971726

Type: Neutral
Formula: C₂₁H₂₁ClN₇+

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C21H20ClN7/c22-18-6-2-1-5-16(18)14-29-21-17(13-26-29)20(24-15-25-21)28-11-9-27(10-12-28)19-7-3-4-8-23-19/h1-8,13,15H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.062 kcal/mol

Physical Properties
Molecular Weight: 406.901 g/mol	logS: -4.86915	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.102872	Sterimol/B1: 2.47126	Sterimol/B2: 3.84829	Sterimol/B3: 4.34144
Sterimol/B4: 7.58875	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 656.155	Positive charged surface: 459.024	Negative charged surface: 192.098	Volume: 381.75
Hydrophobic surface: 523.336	Hydrophilic surface: 132.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01971727
IBS-ZINC06764356