MMsINC Database Search


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MMsINC code: MMs00116376

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1c2c(cc1C(=O)NC(CCc1ccccc1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-14(11-12-15-7-3-2-4-8-15)20-19(21)18-13-16-9-5-6-10-17(16)22-18/h2-10,13-14H,11-12H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.022 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.48761	SlogP: 4.18387	Reactive groups: 0

Topological Properties
Globularity: 0.0516201	Sterimol/B1: 2.11517	Sterimol/B2: 2.46364	Sterimol/B3: 4.45134
Sterimol/B4: 8.22128	Sterimol/L: 17.413

Surface and Volume Properties
Accessible surface: 574.209	Positive charged surface: 336.48	Negative charged surface: 231.672	Volume: 298.875
Hydrophobic surface: 509.306	Hydrophilic surface: 64.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.