MMsINC Database Search


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MMsINC code: MMs00165196

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1

InChI:

InChI=1/C18H19ClN2O3/c19-14-5-7-15(8-6-14)24-13-18(22)20-16-3-1-2-4-17(16)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.617 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.38487	SlogP: 3.1941	Reactive groups: 0

Topological Properties
Globularity: 0.0530471	Sterimol/B1: 2.56354	Sterimol/B2: 3.29337	Sterimol/B3: 4.04197
Sterimol/B4: 8.4325	Sterimol/L: 16.7332

Surface and Volume Properties
Accessible surface: 604.541	Positive charged surface: 369.06	Negative charged surface: 235.481	Volume: 319.625
Hydrophobic surface: 536.178	Hydrophilic surface: 68.363

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.