MMsINC Database Search


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

MMsINC code: MMs02004525

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCOC

InChI:

InChI=1/C19H23N3O5/c1-26-9-6-20-19(25)18(24)15-12-22(16-5-3-2-4-14(15)16)13-17(23)21-7-10-27-11-8-21/h2-5,12H,6-11,13H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.738 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -2.54697	SlogP: 0.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0441165	Sterimol/B1: 3.09051	Sterimol/B2: 3.77391	Sterimol/B3: 4.17798
Sterimol/B4: 8.34971	Sterimol/L: 18.2567

Surface and Volume Properties
Accessible surface: 656.746	Positive charged surface: 487.078	Negative charged surface: 163.974	Volume: 351.25
Hydrophobic surface: 527.573	Hydrophilic surface: 129.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.