MMsINC Database Search


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

MMsINC code: MMs02610037

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C17H21N3O5/c1-11(10-22-2)18-16(21)12-7-5-6-8-13(12)25-17-19-14(23-3)9-15(20-17)24-4/h5-9,11H,10H2,1-4H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3657 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -4.01145	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.187654	Sterimol/B1: 3.69951	Sterimol/B2: 4.28256	Sterimol/B3: 4.79243
Sterimol/B4: 8.47186	Sterimol/L: 14.8553

Surface and Volume Properties
Accessible surface: 613.164	Positive charged surface: 478.846	Negative charged surface: 134.319	Volume: 330
Hydrophobic surface: 525.217	Hydrophilic surface: 87.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.