MMsINC Database Search


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

MMsINC code: MMs00637583

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccccc1C(=O)Nc1ncccc1

InChI:

InChI=1/C22H21N3O5/c1-28-17-12-14(13-18(29-2)20(17)30-3)21(26)24-16-9-5-4-8-15(16)22(27)25-19-10-6-7-11-23-19/h4-13H,1-3H3,(H,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.509 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -4.52912	SlogP: 3.612	Reactive groups: 0

Topological Properties
Globularity: 0.0465348	Sterimol/B1: 2.30732	Sterimol/B2: 5.03546	Sterimol/B3: 5.54179
Sterimol/B4: 7.65704	Sterimol/L: 17.2033

Surface and Volume Properties
Accessible surface: 672.314	Positive charged surface: 483.731	Negative charged surface: 188.583	Volume: 378.125
Hydrophobic surface: 581.469	Hydrophilic surface: 90.845

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: no related molecules available.