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MMsINC code: MMs01860483

Type: Neutral
Formula: C₂₁H₂₁ClN₅+

SMILES:

Clc1c2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0304 kcal/mol

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

Topological Properties
Globularity: 0.0434724	Sterimol/B1: 2.51416	Sterimol/B2: 3.62881	Sterimol/B3: 4.47174
Sterimol/B4: 7.50864	Sterimol/L: 17.975

Surface and Volume Properties
Accessible surface: 634.562	Positive charged surface: 405.874	Negative charged surface: 223.494	Volume: 360.625
Hydrophobic surface: 533.727	Hydrophilic surface: 100.835

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

MMs01860484
IBS-ZINC02427007