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ASINEX-ZINC04892241

MMsINC code: MMs00396272

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCN1CCOCC1

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)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.905 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -4.96651	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0316772	Sterimol/B1: 2.74946	Sterimol/B2: 3.0679	Sterimol/B3: 3.55364
Sterimol/B4: 10.2215	Sterimol/L: 18.6403

Surface and Volume Properties
Accessible surface: 702.995	Positive charged surface: 428.331	Negative charged surface: 274.664	Volume: 388.125
Hydrophobic surface: 619.935	Hydrophilic surface: 83.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00396273
ASINEX-ZINC04892241