MMsINC Database Search


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MMsINC code: MMs01287166

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccccc2C(C)C)C)cc1

InChI:

InChI=1/C19H22ClNO2/c1-12(2)16-7-5-6-8-17(16)21-19(22)14(4)23-18-10-9-15(20)11-13(18)3/h5-12,14H,1-4H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.664 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.84457	SlogP: 5.17782	Reactive groups: 0

Topological Properties
Globularity: 0.0866613	Sterimol/B1: 3.1733	Sterimol/B2: 3.29041	Sterimol/B3: 4.85537
Sterimol/B4: 6.83557	Sterimol/L: 16.1905

Surface and Volume Properties
Accessible surface: 602.242	Positive charged surface: 334.338	Negative charged surface: 267.904	Volume: 328.75
Hydrophobic surface: 518.845	Hydrophilic surface: 83.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.