MMsINC Database Search


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MMsINC code: MMs00191635

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c1-2-25-16-6-3-14(4-7-16)19(23)21-15-5-8-18(17(20)13-15)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)=160.286 kcal/mol

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

Topological Properties
Globularity: 0.0240782	Sterimol/B1: 3.48142	Sterimol/B2: 3.49773	Sterimol/B3: 4.39218
Sterimol/B4: 4.759	Sterimol/L: 20.3278

Surface and Volume Properties
Accessible surface: 624.451	Positive charged surface: 404.304	Negative charged surface: 220.147	Volume: 338.125
Hydrophobic surface: 533.772	Hydrophilic surface: 90.679

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.