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MMsINC code: MMs01829627

Type: Neutral
Formula: C₂₀H₂₅ClN₅+

SMILES:

Clc1cc2c3ncnc(N4CC[NH+](CC4)C4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C20H24ClN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h6-7,12-13,15,24H,1-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2515 kcal/mol

Physical Properties
Molecular Weight: 370.908 g/mol	logS: -4.85956	SlogP: 2.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0547481	Sterimol/B1: 2.51535	Sterimol/B2: 3.65325	Sterimol/B3: 3.7084
Sterimol/B4: 8.53588	Sterimol/L: 18.7752

Surface and Volume Properties
Accessible surface: 619.512	Positive charged surface: 430.131	Negative charged surface: 184.212	Volume: 358.5
Hydrophobic surface: 520.091	Hydrophilic surface: 99.421

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

MMs01829628
IBS-ZINC02311701