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MMsINC code: MMs00490366

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1ccccc1C([NH+]1CCOCC1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H21ClN2O2/c1-14-5-4-6-15(13-14)21-19(23)18(22-9-11-24-12-10-22)16-7-2-3-8-17(16)20/h2-8,13,18H,9-12H2,1H3,(H,21,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7813 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.72806	SlogP: 2.33882	Reactive groups: 0

Topological Properties
Globularity: 0.127564	Sterimol/B1: 3.4833	Sterimol/B2: 5.36851	Sterimol/B3: 5.72713
Sterimol/B4: 6.5932	Sterimol/L: 15.7861

Surface and Volume Properties
Accessible surface: 598.866	Positive charged surface: 371.06	Negative charged surface: 227.806	Volume: 337.375
Hydrophobic surface: 555.094	Hydrophilic surface: 43.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00490365
CHEMBLOCK-ZINC00053615