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ASINEX-ZINC04892241

MMsINC code: MMs00396273

Type: Ionized
Formula: C₂₂H₂₅ClN₃O₃+

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H24ClN3O3/c23-19-8-6-17(7-9-19)16-20(25-21(27)18-4-2-1-3-5-18)22(28)24-10-11-26-12-14-29-15-13-26/h1-9,16H,10-15H2,(H,24,28)(H,25,27)/p+1/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9008 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -4.94212	SlogP: 1.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0526515	Sterimol/B1: 2.80528	Sterimol/B2: 3.58814	Sterimol/B3: 3.815
Sterimol/B4: 9.88207	Sterimol/L: 18.5143

Surface and Volume Properties
Accessible surface: 714.098	Positive charged surface: 460.564	Negative charged surface: 253.534	Volume: 397
Hydrophobic surface: 621.475	Hydrophilic surface: 92.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00396272
ASINEX-ZINC04892241