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MMsINC code: MMs01844565

Type: Neutral
Formula: C₂₁H₂₁ClN₅+

SMILES:

Clc1cc2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C21H20ClN5/c22-16-6-7-18-17(12-16)19-20(25-18)21(24-14-23-19)27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12,14,25H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1831 kcal/mol

Physical Properties
Molecular Weight: 378.887 g/mol	logS: -5.15632	SlogP: 2.936	Reactive groups: 0

Topological Properties
Globularity: 0.0432731	Sterimol/B1: 2.44145	Sterimol/B2: 3.45756	Sterimol/B3: 4.50898
Sterimol/B4: 7.59525	Sterimol/L: 18.8831

Surface and Volume Properties
Accessible surface: 641.071	Positive charged surface: 397.501	Negative charged surface: 238.403	Volume: 362.875
Hydrophobic surface: 536.605	Hydrophilic surface: 104.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01844566
IBS-ZINC02365702