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ASINEX-ZINC04861736

MMsINC code: MMs00388356

Type: Ionized
Formula: C₂₂H₂₆ClN₄O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H25ClN4O/c1-14-3-5-18(11-15(14)2)24-21(28)13-27-9-7-16(8-10-27)22-25-19-6-4-17(23)12-20(19)26-22/h3-6,11-12,16H,7-10,13H2,1-2H3,(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)=57.4871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.65043	SlogP: 3.23414	Reactive groups: 0

Topological Properties
Globularity: 0.0248937	Sterimol/B1: 2.54258	Sterimol/B2: 3.35112	Sterimol/B3: 3.74142
Sterimol/B4: 6.66523	Sterimol/L: 22.9696

Surface and Volume Properties
Accessible surface: 699.564	Positive charged surface: 428.269	Negative charged surface: 271.295	Volume: 390.5
Hydrophobic surface: 603.659	Hydrophilic surface: 95.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00388355
ASINEX-ZINC04861736