MMsINC Database Search


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

MMsINC code: MMs02610026

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O(c1ccccc1C(=O)NC(CC)CO)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H21N3O5/c1-4-11(10-21)18-16(22)12-7-5-6-8-13(12)25-17-19-14(23-2)9-15(20-17)24-3/h5-9,11,21H,4,10H2,1-3H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1148 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.86804	SlogP: 1.7868	Reactive groups: 0

Topological Properties
Globularity: 0.269093	Sterimol/B1: 2.65463	Sterimol/B2: 4.7516	Sterimol/B3: 6.36018
Sterimol/B4: 7.48312	Sterimol/L: 13.7341

Surface and Volume Properties
Accessible surface: 600.286	Positive charged surface: 448.252	Negative charged surface: 152.035	Volume: 327.625
Hydrophobic surface: 469.556	Hydrophilic surface: 130.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.