MMsINC Database Search


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MMsINC code: MMs00854971

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CC)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

InChI=1/C19H19NO2/c1-4-22-16-10-11-18-17(12-16)19(14(3)21)13(2)20(18)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9928 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.3959	SlogP: 4.54022	Reactive groups: 0

Topological Properties
Globularity: 0.0700137	Sterimol/B1: 3.35246	Sterimol/B2: 3.72185	Sterimol/B3: 4.04591
Sterimol/B4: 7.76389	Sterimol/L: 14.9154

Surface and Volume Properties
Accessible surface: 557.702	Positive charged surface: 329.105	Negative charged surface: 223.875	Volume: 302.625
Hydrophobic surface: 489.844	Hydrophilic surface: 67.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.