MMsINC Database Search


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

MMsINC code: MMs00803454

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H21N3O5/c1-2-27-16-6-3-14(4-7-16)20-19(23)17-13-15(22(24)25)5-8-18(17)21-9-11-26-12-10-21/h3-8,13H,2,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.122 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.74158	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0529655	Sterimol/B1: 3.24533	Sterimol/B2: 4.03905	Sterimol/B3: 5.05348
Sterimol/B4: 7.58253	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 626.58	Positive charged surface: 401.48	Negative charged surface: 225.1	Volume: 342
Hydrophobic surface: 467.621	Hydrophilic surface: 158.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.