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ASINEX-ZINC01358837

MMsINC code: MMs00245302

Type: Ionized
Formula: C₂₂H₂₆ClN₄O₂+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H25ClN4O2/c1-2-29-18-6-4-17(5-7-18)24-21(28)14-27-11-9-15(10-12-27)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -5.08018	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.022046	Sterimol/B1: 2.78683	Sterimol/B2: 3.16679	Sterimol/B3: 3.66474
Sterimol/B4: 6.55026	Sterimol/L: 25.2898

Surface and Volume Properties
Accessible surface: 728.468	Positive charged surface: 464.333	Negative charged surface: 264.135	Volume: 394.875
Hydrophobic surface: 603.124	Hydrophilic surface: 125.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00245301
ASINEX-ZINC01358837