MMsINC Database Search


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

MMsINC code: MMs02793686

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1CC)CC)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C19H22N2O4/c1-4-14-7-6-8-15(5-2)19(14)20-18(22)12-25-17-10-9-16(21(23)24)11-13(17)3/h6-11H,4-5,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.658 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.73377	SlogP: 4.04546	Reactive groups: 0

Topological Properties
Globularity: 0.0817394	Sterimol/B1: 2.45368	Sterimol/B2: 3.31136	Sterimol/B3: 4.50533
Sterimol/B4: 9.06351	Sterimol/L: 17.822

Surface and Volume Properties
Accessible surface: 614.254	Positive charged surface: 345.599	Negative charged surface: 268.655	Volume: 328.125
Hydrophobic surface: 459.907	Hydrophilic surface: 154.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.