MMsINC Database Search


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

MMsINC code: MMs01450315

Type: Neutral
Formula: C₁₉H₂₃N₃O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1nc(OC)cc(OC)n1)=O

InChI:

InChI=1/C19H23N3O7/c1-5-27-13-8-7-12(9-14(13)28-6-2)18(24)29-11-15(23)20-19-21-16(25-3)10-17(22-19)26-4/h7-10H,5-6,11H2,1-4H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.401 kcal/mol

Physical Properties
Molecular Weight: 405.407 g/mol	logS: -4.7461	SlogP: 2.0867	Reactive groups: 0

Topological Properties
Globularity: 0.00699423	Sterimol/B1: 2.37914	Sterimol/B2: 2.38563	Sterimol/B3: 2.74074
Sterimol/B4: 9.34721	Sterimol/L: 20.3068

Surface and Volume Properties
Accessible surface: 739.37	Positive charged surface: 565.213	Negative charged surface: 174.157	Volume: 372.5
Hydrophobic surface: 540.805	Hydrophilic surface: 198.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.