MMsINC Database Search


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

MMsINC code: MMs03117341

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC=C)c1ccc(cc1)\C=N\NC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3/c1-3-12-23-17-10-6-16(7-11-17)13-20-21-19(22)14-24-18-8-4-15(2)5-9-18/h3-11,13H,1,12,14H2,2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.599 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.6355	SlogP: 3.08892	Reactive groups: 0

Topological Properties
Globularity: 0.00446967	Sterimol/B1: 2.54744	Sterimol/B2: 2.66756	Sterimol/B3: 3.97728
Sterimol/B4: 5.21878	Sterimol/L: 23.4396

Surface and Volume Properties
Accessible surface: 660.935	Positive charged surface: 393.578	Negative charged surface: 267.357	Volume: 326.125
Hydrophobic surface: 493.859	Hydrophilic surface: 167.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.