MMsINC Database Search


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

MMsINC code: MMs02609993

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(c1ccccc1C(=O)NC(C)C)c1nc(OC)nc(OC)c1

InChI:

InChI=1/C16H19N3O4/c1-10(2)17-15(20)11-7-5-6-8-12(11)23-14-9-13(21-3)18-16(19-14)22-4/h5-10H,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4055 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -4.19602	SlogP: 2.4243	Reactive groups: 0

Topological Properties
Globularity: 0.18012	Sterimol/B1: 2.88214	Sterimol/B2: 4.32896	Sterimol/B3: 5.34785
Sterimol/B4: 9.27164	Sterimol/L: 13.9814

Surface and Volume Properties
Accessible surface: 579.05	Positive charged surface: 419.312	Negative charged surface: 159.737	Volume: 301.875
Hydrophobic surface: 464.796	Hydrophilic surface: 114.254

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.