MMsINC Database Search


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

MMsINC code: MMs03343038

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

OC(CNC(CO)(CO)CO)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H24N2O4/c22-11-19(12-23,13-24)20-9-14(25)10-21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-8,14,20,22-25H,9-13H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.751 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.37225	SlogP: 0.7271	Reactive groups: 0

Topological Properties
Globularity: 0.0544568	Sterimol/B1: 3.00412	Sterimol/B2: 3.12916	Sterimol/B3: 3.57759
Sterimol/B4: 8.91612	Sterimol/L: 15.8439

Surface and Volume Properties
Accessible surface: 603.894	Positive charged surface: 401.53	Negative charged surface: 191.507	Volume: 336.25
Hydrophobic surface: 440.435	Hydrophilic surface: 163.459

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03343039
PUBCHEM-ZINC05673424