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MMsINC code: MMs01834620

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(nc1)N\C=C\1/c2c(cccc2)C(=O)N(c2ccccc2OC)C/1=O

InChI:

InChI=1/C22H16ClN3O3/c1-29-19-9-5-4-8-18(19)26-21(27)16-7-3-2-6-15(16)17(22(26)28)13-25-20-11-10-14(23)12-24-20/h2-13H,1H3,(H,24,25)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.244 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -5.46934	SlogP: 4.3836	Reactive groups: 0

Topological Properties
Globularity: 0.121544	Sterimol/B1: 2.42967	Sterimol/B2: 4.16805	Sterimol/B3: 7.38044
Sterimol/B4: 9.03578	Sterimol/L: 16.816

Surface and Volume Properties
Accessible surface: 653.737	Positive charged surface: 351.361	Negative charged surface: 302.376	Volume: 362
Hydrophobic surface: 569.415	Hydrophilic surface: 84.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01834621
IBS-ZINC02331566