MMsINC Database Search


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

MMsINC code: MMs00732204

Type: Neutral
Formula: C₂₃H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)CC(=O)Nc1ccccc1OC)cccc2

InChI:

InChI=1/C23H23N3O5/c1-30-20-9-5-3-7-18(20)24-21(27)15-26-14-17(16-6-2-4-8-19(16)26)22(28)23(29)25-10-12-31-13-11-25/h2-9,14H,10-13,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.23 kcal/mol

Physical Properties
Molecular Weight: 421.453 g/mol	logS: -4.27857	SlogP: 2.5965	Reactive groups: 0

Topological Properties
Globularity: 0.073599	Sterimol/B1: 2.86765	Sterimol/B2: 4.80888	Sterimol/B3: 5.31947
Sterimol/B4: 7.57874	Sterimol/L: 18.4424

Surface and Volume Properties
Accessible surface: 699.834	Positive charged surface: 488.671	Negative charged surface: 205.379	Volume: 393
Hydrophobic surface: 592.87	Hydrophilic surface: 106.964

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.