MMsINC Database Search


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MMsINC code: MMs00663371

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c1-2-25-18-8-7-14(13-15(18)20)19(23)21-16-5-3-4-6-17(16)22-9-11-24-12-10-22/h3-8,13H,2,9-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.03 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.68564	SlogP: 3.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0475781	Sterimol/B1: 3.51204	Sterimol/B2: 3.8534	Sterimol/B3: 4.3096
Sterimol/B4: 6.80668	Sterimol/L: 17.1329

Surface and Volume Properties
Accessible surface: 620.055	Positive charged surface: 395.107	Negative charged surface: 224.948	Volume: 337.5
Hydrophobic surface: 542.761	Hydrophilic surface: 77.294

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.