MMsINC Database Search


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

MMsINC code: MMs02793756

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(CC(=O)Nc1ccc(N(CC)CC)cc1)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C19H23N3O4/c1-4-21(5-2)16-8-6-15(7-9-16)20-19(23)13-26-18-11-10-17(22(24)25)12-14(18)3/h6-12H,4-5,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.485 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.96422	SlogP: 3.76692	Reactive groups: 0

Topological Properties
Globularity: 0.0156507	Sterimol/B1: 2.50175	Sterimol/B2: 2.58166	Sterimol/B3: 3.3531
Sterimol/B4: 6.64408	Sterimol/L: 20.5209

Surface and Volume Properties
Accessible surface: 642.997	Positive charged surface: 383.174	Negative charged surface: 259.822	Volume: 345.375
Hydrophobic surface: 453.888	Hydrophilic surface: 189.109

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.