MMsINC Database Search


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

MMsINC code: MMs00318749

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CCCC)c1ccc(Nc2ncccc2C(O)=O)cc1

InChI:

InChI=1/C16H18N2O3/c1-2-3-11-21-13-8-6-12(7-9-13)18-15-14(16(19)20)5-4-10-17-15/h4-10H,2-3,11H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1778 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.1223	SlogP: 3.7023	Reactive groups: 0

Topological Properties
Globularity: 0.011159	Sterimol/B1: 2.61643	Sterimol/B2: 2.65132	Sterimol/B3: 4.44515
Sterimol/B4: 5.41657	Sterimol/L: 17.998

Surface and Volume Properties
Accessible surface: 551.882	Positive charged surface: 371.556	Negative charged surface: 180.326	Volume: 280.875
Hydrophobic surface: 416.792	Hydrophilic surface: 135.09

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

MMs00318750
ASINEX-ZINC04217816