MMsINC Database Search


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MMsINC code: MMs01160024

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H23ClN2O/c1-14(2)24-22(26)20-13-21(17-8-10-18(23)11-9-17)25(16(20)4)19-7-5-6-15(3)12-19/h5-14H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9105 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -6.2633	SlogP: 5.55274	Reactive groups: 0

Topological Properties
Globularity: 0.0727037	Sterimol/B1: 2.12455	Sterimol/B2: 2.27593	Sterimol/B3: 5.37595
Sterimol/B4: 10.6287	Sterimol/L: 15.9211

Surface and Volume Properties
Accessible surface: 645.807	Positive charged surface: 357.949	Negative charged surface: 287.857	Volume: 363.875
Hydrophobic surface: 565.197	Hydrophilic surface: 80.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.