MMsINC Database Search


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MMsINC code: MMs02768887

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C20H23ClN2O3/c1-14(2)26-17-6-3-15(4-7-17)20(24)22-16-5-8-19(18(21)13-16)23-9-11-25-12-10-23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.868 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -5.01285	SlogP: 4.2161	Reactive groups: 0

Topological Properties
Globularity: 0.0292273	Sterimol/B1: 2.71977	Sterimol/B2: 4.39983	Sterimol/B3: 4.45228
Sterimol/B4: 4.91868	Sterimol/L: 20.2626

Surface and Volume Properties
Accessible surface: 646.717	Positive charged surface: 416.848	Negative charged surface: 229.87	Volume: 356.875
Hydrophobic surface: 539.934	Hydrophilic surface: 106.783

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

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Ions/Tautomers related molecules: no related molecules available.