MMsINC Database Search


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

MMsINC code: MMs00356039

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O1C(=N\C(=C\c2ccccc2)\C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H19NO2/c1-20(2,3)16-11-9-15(10-12-16)18-21-17(19(22)23-18)13-14-7-5-4-6-8-14/h4-13H,1-3H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.879 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -7.07659	SlogP: 4.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0264815	Sterimol/B1: 2.39724	Sterimol/B2: 4.84653	Sterimol/B3: 5.03624
Sterimol/B4: 6.06489	Sterimol/L: 16.7001

Surface and Volume Properties
Accessible surface: 566.281	Positive charged surface: 316.303	Negative charged surface: 249.978	Volume: 310.625
Hydrophobic surface: 436.038	Hydrophilic surface: 130.243

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.