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MMsINC code: MMs00427423

Type: Ionized
Formula: C₂₂H₂₃Cl₂N₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H22Cl2N2O2/c1-2-27-21-12-17(13-25-14-19-5-3-4-10-26-19)11-20(24)22(21)28-15-16-6-8-18(23)9-7-16/h3-12,25H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0843 kcal/mol

Physical Properties
Molecular Weight: 418.344 g/mol	logS: -5.42812	SlogP: 5.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0597153	Sterimol/B1: 2.33993	Sterimol/B2: 2.98165	Sterimol/B3: 4.89302
Sterimol/B4: 9.262	Sterimol/L: 21.4282

Surface and Volume Properties
Accessible surface: 726.055	Positive charged surface: 434.161	Negative charged surface: 291.893	Volume: 399.875
Hydrophobic surface: 660.676	Hydrophilic surface: 65.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00427422
ASINEX-ZINC04998077