MMsINC Database Search


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MMsINC code: MMs02241875

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C(=O)CCc1c2c([nH]c1-c1ccccc1)cccc2)CC

InChI:

InChI=1/C19H19NO2/c1-2-22-18(21)13-12-16-15-10-6-7-11-17(15)20-19(16)14-8-4-3-5-9-14/h3-11,20H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8989 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.72229	SlogP: 4.33057	Reactive groups: 1

Topological Properties
Globularity: 0.0970283	Sterimol/B1: 2.37347	Sterimol/B2: 4.55874	Sterimol/B3: 4.64814
Sterimol/B4: 8.59639	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 564.821	Positive charged surface: 346.619	Negative charged surface: 213.579	Volume: 298.375
Hydrophobic surface: 480.583	Hydrophilic surface: 84.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.