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MMsINC code: MMs01898779

Type: Ionized
Formula: C₂₃H₂₆ClN₄O+

SMILES:

Clc1cc2c3c([nH]c2cc1)CCN(C3)C(=O)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H25ClN4O/c24-17-6-7-21-19(14-17)20-15-28(9-8-22(20)25-21)23(29)16-26-10-12-27(13-11-26)18-4-2-1-3-5-18/h1-7,14,25H,8-13,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.058 kcal/mol

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -4.53009	SlogP: 2.37747	Reactive groups: 0

Topological Properties
Globularity: 0.0436152	Sterimol/B1: 3.58072	Sterimol/B2: 3.99271	Sterimol/B3: 4.87724
Sterimol/B4: 5.63751	Sterimol/L: 22.0635

Surface and Volume Properties
Accessible surface: 699.287	Positive charged surface: 453.531	Negative charged surface: 240.632	Volume: 399
Hydrophobic surface: 611.573	Hydrophilic surface: 87.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01898778
IBS-ZINC04820241