MMsINC Database Search


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

MMsINC code: MMs01977158

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N/c1ccccc1C)cc(OC)cc2

InChI:

InChI=1/C18H16N2O3/c1-11-5-3-4-6-15(11)20-18-14(17(19)21)10-12-9-13(22-2)7-8-16(12)23-18/h3-10H,1-2H3,(H2,19,21)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7576 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.18863	SlogP: 2.99492	Reactive groups: 0

Topological Properties
Globularity: 0.119707	Sterimol/B1: 2.04812	Sterimol/B2: 4.84932	Sterimol/B3: 6.36885
Sterimol/B4: 6.85491	Sterimol/L: 14.3486

Surface and Volume Properties
Accessible surface: 551.367	Positive charged surface: 353.293	Negative charged surface: 198.074	Volume: 293.875
Hydrophobic surface: 444.283	Hydrophilic surface: 107.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.