MMsINC Database Search


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

MMsINC code: MMs00838676

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H18N2O3/c1-2-12-7-3-5-9-15(12)20-17(22)11-14-13-8-4-6-10-16(13)21-18(14)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2151 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.50425	SlogP: 3.60964	Reactive groups: 0

Topological Properties
Globularity: 0.142745	Sterimol/B1: 2.1715	Sterimol/B2: 5.18394	Sterimol/B3: 5.45179
Sterimol/B4: 6.22143	Sterimol/L: 14.9257

Surface and Volume Properties
Accessible surface: 571.948	Positive charged surface: 337.692	Negative charged surface: 230.621	Volume: 310.375
Hydrophobic surface: 418.887	Hydrophilic surface: 153.061

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838677
CHEMDIV-ZINC00201636