MMsINC Database Search


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

MMsINC code: MMs00927601

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-21-15-9-5-3-7-12(15)13(18(21)19(23)24)11-17(22)20-14-8-4-6-10-16(14)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1139 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.77295	SlogP: 3.42547	Reactive groups: 0

Topological Properties
Globularity: 0.112841	Sterimol/B1: 4.11396	Sterimol/B2: 4.13492	Sterimol/B3: 4.15232
Sterimol/B4: 7.38255	Sterimol/L: 15.0546

Surface and Volume Properties
Accessible surface: 587.273	Positive charged surface: 394.405	Negative charged surface: 189.531	Volume: 320.25
Hydrophobic surface: 471.485	Hydrophilic surface: 115.788

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00927602
CHEMDIV-ZINC04116125