MMsINC Database Search


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MMsINC code: MMs00749630

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-22-18-9-5-4-8-16(18)13-19(21)20-17-11-10-14-6-2-3-7-15(14)12-17/h2-12H,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9851 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.3446	SlogP: 4.02957	Reactive groups: 0

Topological Properties
Globularity: 0.0929903	Sterimol/B1: 2.38399	Sterimol/B2: 2.54399	Sterimol/B3: 6.01996
Sterimol/B4: 6.93104	Sterimol/L: 15.3802

Surface and Volume Properties
Accessible surface: 553.305	Positive charged surface: 343.919	Negative charged surface: 197.961	Volume: 291.25
Hydrophobic surface: 513.597	Hydrophilic surface: 39.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.