MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01873728

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1cc2c(n(cc2\C=C\C(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C19H17NO2/c1-20-13-15(17-12-16(22-2)9-10-18(17)20)8-11-19(21)14-6-4-3-5-7-14/h3-13H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5988 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.1978	SlogP: 4.4422	Reactive groups: 1

Topological Properties
Globularity: 0.00414822	Sterimol/B1: 2.00386	Sterimol/B2: 2.38686	Sterimol/B3: 2.51241
Sterimol/B4: 8.26565	Sterimol/L: 17.669

Surface and Volume Properties
Accessible surface: 561.558	Positive charged surface: 332.373	Negative charged surface: 223.345	Volume: 295.625
Hydrophobic surface: 500.995	Hydrophilic surface: 60.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.