MMsINC Database Search


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

MMsINC code: MMs01562812

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H21N3O5/c1-26-18-5-3-2-4-14(18)13-20-19(23)16-12-15(22(24)25)6-7-17(16)21-8-10-27-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.18 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.35841	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.146347	Sterimol/B1: 2.4051	Sterimol/B2: 4.27796	Sterimol/B3: 7.27911
Sterimol/B4: 7.51282	Sterimol/L: 15.5282

Surface and Volume Properties
Accessible surface: 630.823	Positive charged surface: 419.02	Negative charged surface: 211.803	Volume: 341.875
Hydrophobic surface: 493.089	Hydrophilic surface: 137.734

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.