MMsINC Database Search


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

MMsINC code: MMs01744486

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC(=O)CCCC(=O)n1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H18N2O3/c22-18(11-6-12-19(23)24)21-16-10-5-4-9-15(16)20-17(21)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3526 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.6821	SlogP: 3.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0935647	Sterimol/B1: 2.26373	Sterimol/B2: 2.36667	Sterimol/B3: 5.26427
Sterimol/B4: 10.2873	Sterimol/L: 15.4726

Surface and Volume Properties
Accessible surface: 577.293	Positive charged surface: 337.11	Negative charged surface: 240.183	Volume: 307.75
Hydrophobic surface: 443.655	Hydrophilic surface: 133.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01744487
IBS-ZINC00520050