MMsINC Database Search


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

MMsINC code: MMs01672678

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1CCN(CC1)CC(=O)Nc1ccccc1C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C20H21N3O5/c24-19(12-23-7-9-26-10-8-23)22-16-4-2-1-3-15(16)20(25)21-14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.773 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.70143	SlogP: 1.9383	Reactive groups: 0

Topological Properties
Globularity: 0.0469646	Sterimol/B1: 2.49835	Sterimol/B2: 3.02897	Sterimol/B3: 4.35619
Sterimol/B4: 10.9443	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 649.338	Positive charged surface: 466.808	Negative charged surface: 182.529	Volume: 347.375
Hydrophobic surface: 525.942	Hydrophilic surface: 123.396

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01672679
ENAMINE-ZINC06552863