MMsINC Database Search


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

MMsINC code: MMs00355904

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C18H16N2O4/c21-16(22)12-19-18(24)15(11-13-7-3-1-4-8-13)20-17(23)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,24)(H,20,23)(H,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.73 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.03869	SlogP: 1.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0617294	Sterimol/B1: 2.88846	Sterimol/B2: 3.09948	Sterimol/B3: 4.54722
Sterimol/B4: 7.70522	Sterimol/L: 16.4224

Surface and Volume Properties
Accessible surface: 575.741	Positive charged surface: 317.436	Negative charged surface: 258.306	Volume: 303.875
Hydrophobic surface: 410.12	Hydrophilic surface: 165.621

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00355905
ASINEX-ZINC04611182