MMsINC Database Search


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MMsINC code: MMs00113095

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccccc1CNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-22-18-12-5-3-8-15(18)13-20-19(21)17-11-6-9-14-7-2-4-10-16(14)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)=82.8722 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.22717	SlogP: 4.0448	Reactive groups: 0

Topological Properties
Globularity: 0.10619	Sterimol/B1: 2.3573	Sterimol/B2: 2.98984	Sterimol/B3: 5.60056
Sterimol/B4: 6.3923	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 551.011	Positive charged surface: 332.631	Negative charged surface: 207.566	Volume: 290.125
Hydrophobic surface: 512.858	Hydrophilic surface: 38.153

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.