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MMsINC code: MMs00382066

Type: Ionized
Formula: C₂₃H₂₁Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C23H20Cl2N2O/c24-20-9-10-22(21(25)13-20)26-23(28)18-7-5-16(6-8-18)14-27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13H,11-12,14-15H2,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6315 kcal/mol

Physical Properties
Molecular Weight: 412.34 g/mol	logS: -6.62228	SlogP: 4.91967	Reactive groups: 0

Topological Properties
Globularity: 0.0500839	Sterimol/B1: 2.57582	Sterimol/B2: 3.13448	Sterimol/B3: 4.95768
Sterimol/B4: 7.35861	Sterimol/L: 20.4287

Surface and Volume Properties
Accessible surface: 682.489	Positive charged surface: 351.31	Negative charged surface: 331.18	Volume: 387.25
Hydrophobic surface: 630.805	Hydrophilic surface: 51.684

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

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Parent related molecule:

MMs00382065
ASINEX-ZINC04851629