MMsINC Database Search


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MMsINC code: MMs01085363

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-22-18-12-16-10-6-5-9-15(16)11-17(18)19(21)20-13-14-7-3-2-4-8-14/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)=78.2163 kcal/mol

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

Topological Properties
Globularity: 0.0473864	Sterimol/B1: 2.56609	Sterimol/B2: 3.61698	Sterimol/B3: 3.61824
Sterimol/B4: 9.4267	Sterimol/L: 15.3501

Surface and Volume Properties
Accessible surface: 561.628	Positive charged surface: 344.355	Negative charged surface: 205.057	Volume: 290.875
Hydrophobic surface: 516.789	Hydrophilic surface: 44.839

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.