MMsINC Database Search


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

MMsINC code: MMs01607281

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(c1ccc(OCC(=O)NC(=O)NCC)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-2-18-17(21)19-16(20)12-22-13-8-10-15(11-9-13)23-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.743 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.94628	SlogP: 2.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0220582	Sterimol/B1: 3.62916	Sterimol/B2: 3.63225	Sterimol/B3: 3.80608
Sterimol/B4: 4.14681	Sterimol/L: 21.3632

Surface and Volume Properties
Accessible surface: 601.761	Positive charged surface: 379.533	Negative charged surface: 222.228	Volume: 301.875
Hydrophobic surface: 462.918	Hydrophilic surface: 138.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.