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MMsINC code: MMs02166516

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1cc2C=C(COc2cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H23ClN2O2/c23-19-6-7-21-17(13-19)12-18(15-27-21)22(26)24-20-8-10-25(11-9-20)14-16-4-2-1-3-5-16/h1-7,12-13,20H,8-11,14-15H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1019 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -5.17371	SlogP: 2.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0654822	Sterimol/B1: 2.36707	Sterimol/B2: 3.57023	Sterimol/B3: 4.00016
Sterimol/B4: 6.58111	Sterimol/L: 20.7914

Surface and Volume Properties
Accessible surface: 665.069	Positive charged surface: 404.988	Negative charged surface: 260.081	Volume: 371.625
Hydrophobic surface: 592.143	Hydrophilic surface: 72.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02166515
MAYBRIDGE-ZINC04324325