MMsINC Database Search


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MMsINC code: MMs00800792

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O1C(=CC(=O)C=C1\C=C\C=C/N(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C19H19NO2/c1-20(2)13-7-6-10-18-14-17(21)15-19(22-18)12-11-16-8-4-3-5-9-16/h3-15H,1-2H3/b10-6+,12-11+,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4617 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.50454	SlogP: 3.6984	Reactive groups: 1

Topological Properties
Globularity: 0.00455676	Sterimol/B1: 2.37472	Sterimol/B2: 2.51212	Sterimol/B3: 5.29372
Sterimol/B4: 8.02373	Sterimol/L: 17.0104

Surface and Volume Properties
Accessible surface: 607.917	Positive charged surface: 360.22	Negative charged surface: 247.697	Volume: 308.125
Hydrophobic surface: 558.066	Hydrophilic surface: 49.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.