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MMsINC code: MMs00967496

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H22ClN3O3/c23-16-6-7-19-17(12-16)18(21(24-19)22(28)29)13-20(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4566 kcal/mol

Physical Properties
Molecular Weight: 411.889 g/mol	logS: -4.44763	SlogP: 3.67277	Reactive groups: 0

Topological Properties
Globularity: 0.0906141	Sterimol/B1: 2.71221	Sterimol/B2: 6.08932	Sterimol/B3: 6.38462
Sterimol/B4: 6.76443	Sterimol/L: 18.0848

Surface and Volume Properties
Accessible surface: 673.515	Positive charged surface: 396.748	Negative charged surface: 272.88	Volume: 379.25
Hydrophobic surface: 533.451	Hydrophilic surface: 140.064

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.