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ASINEX-ZINC04620747

MMsINC code: MMs00356596

Type: Ionized
Formula: C₂₂H₂₄ClN₄O₂+

SMILES:

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

InChI:

InChI=1/C22H23ClN4O2/c1-14(28)15-2-5-18(6-3-15)24-21(29)13-27-10-8-16(9-11-27)22-25-19-7-4-17(23)12-20(19)26-22/h2-7,12,16H,8-11,13H2,1H3,(H,24,29)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4963 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -5.01486	SlogP: 2.8199	Reactive groups: 0

Topological Properties
Globularity: 0.0239782	Sterimol/B1: 2.04006	Sterimol/B2: 3.44559	Sterimol/B3: 3.58828
Sterimol/B4: 7.33055	Sterimol/L: 23.5319

Surface and Volume Properties
Accessible surface: 708.745	Positive charged surface: 421.867	Negative charged surface: 286.878	Volume: 390.5
Hydrophobic surface: 569.663	Hydrophilic surface: 139.082

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:

MMs00356595
ASINEX-ZINC04620747