MMsINC Database Search


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

MMsINC code: MMs02610042

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(c1ccccc1C(=O)NC(C)(C)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H21N3O4/c1-17(2,3)20-15(21)11-8-6-7-9-12(11)24-16-18-13(22-4)10-14(19-16)23-5/h6-10H,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7065 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.52323	SlogP: 2.8144	Reactive groups: 0

Topological Properties
Globularity: 0.274984	Sterimol/B1: 2.89104	Sterimol/B2: 3.73443	Sterimol/B3: 6.12061
Sterimol/B4: 8.55848	Sterimol/L: 12.6425

Surface and Volume Properties
Accessible surface: 580.956	Positive charged surface: 422.298	Negative charged surface: 158.658	Volume: 319.75
Hydrophobic surface: 472.331	Hydrophilic surface: 108.625

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.