MMsINC Database Search


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MMsINC code: MMs00622844

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2c(cccc2C)CC)(C)C)cc1

InChI:

InChI=1/C19H22ClNO2/c1-5-14-8-6-7-13(2)17(14)21-18(22)19(3,4)23-16-11-9-15(20)10-12-16/h6-12H,5H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.654 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.65656	SlogP: 5.00689	Reactive groups: 0

Topological Properties
Globularity: 0.327116	Sterimol/B1: 2.84781	Sterimol/B2: 3.1904	Sterimol/B3: 5.59313
Sterimol/B4: 7.42738	Sterimol/L: 13.6918

Surface and Volume Properties
Accessible surface: 564.466	Positive charged surface: 297.975	Negative charged surface: 266.491	Volume: 323.125
Hydrophobic surface: 502.662	Hydrophilic surface: 61.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.