MMsINC Database Search


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

MMsINC code: MMs03479429

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H18N2O3/c1-12-4-7-14-15(10-12)21-19(20-14)16(22)8-5-13-6-9-17(23-2)18(11-13)24-3/h4-11H,1-3H3,(H,20,21)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1817 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.78971	SlogP: 3.78462	Reactive groups: 1

Topological Properties
Globularity: 0.00435394	Sterimol/B1: 2.37683	Sterimol/B2: 2.51222	Sterimol/B3: 4.86952
Sterimol/B4: 4.90405	Sterimol/L: 18.9247

Surface and Volume Properties
Accessible surface: 610.661	Positive charged surface: 399.126	Negative charged surface: 211.536	Volume: 314.125
Hydrophobic surface: 515.516	Hydrophilic surface: 95.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.