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MMsINC code: MMs02653057

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)CC(Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-20-13-17(16-9-5-6-10-18(16)20)15(12-19(21)22)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3056 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.49896	SlogP: 4.33847	Reactive groups: 0

Topological Properties
Globularity: 0.165599	Sterimol/B1: 2.19009	Sterimol/B2: 2.30751	Sterimol/B3: 6.86698
Sterimol/B4: 7.54386	Sterimol/L: 14.7898

Surface and Volume Properties
Accessible surface: 541.198	Positive charged surface: 337.482	Negative charged surface: 201.459	Volume: 300
Hydrophobic surface: 449.6	Hydrophilic surface: 91.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02653058
PUBCHEM-ZINC00319550