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MMsINC code: MMs00606775

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)CCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7831 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.56287	SlogP: 4.28159	Reactive groups: 0

Topological Properties
Globularity: 0.0951296	Sterimol/B1: 2.45493	Sterimol/B2: 3.07308	Sterimol/B3: 4.0622
Sterimol/B4: 8.43833	Sterimol/L: 15.3614

Surface and Volume Properties
Accessible surface: 536.787	Positive charged surface: 305.521	Negative charged surface: 226.271	Volume: 300.625
Hydrophobic surface: 425.158	Hydrophilic surface: 111.629

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00606776
CHEMBRIDGE-ZINC00312489