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ASINEX-ZINC04861735

MMsINC code: MMs00388354

Type: Ionized
Formula: C₂₂H₂₆ClN₄O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H25ClN4O/c1-14-3-4-15(2)19(11-14)24-21(28)13-27-9-7-16(8-10-27)22-25-18-6-5-17(23)12-20(18)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)=58.5511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.33698	SlogP: 3.23414	Reactive groups: 0

Topological Properties
Globularity: 0.0280541	Sterimol/B1: 1.98389	Sterimol/B2: 3.61606	Sterimol/B3: 3.63283
Sterimol/B4: 8.04479	Sterimol/L: 21.9715

Surface and Volume Properties
Accessible surface: 705.928	Positive charged surface: 432.403	Negative charged surface: 273.525	Volume: 392.75
Hydrophobic surface: 619.393	Hydrophilic surface: 86.535

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:

MMs00388353
ASINEX-ZINC04861735