MMsINC Database Search


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

MMsINC code: MMs01176106

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

o1cccc1CN(C(=O)c1cc2CCOc2cc1)CCc1ccccc1

InChI:

InChI=1/C22H21NO3/c24-22(19-8-9-21-18(15-19)11-14-26-21)23(16-20-7-4-13-25-20)12-10-17-5-2-1-3-6-17/h1-9,13,15H,10-12,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.288 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.00811	SlogP: 4.36594	Reactive groups: 0

Topological Properties
Globularity: 0.0948834	Sterimol/B1: 2.43646	Sterimol/B2: 3.06564	Sterimol/B3: 4.41328
Sterimol/B4: 12.1558	Sterimol/L: 13.8802

Surface and Volume Properties
Accessible surface: 602.31	Positive charged surface: 353.374	Negative charged surface: 248.936	Volume: 341.125
Hydrophobic surface: 551.873	Hydrophilic surface: 50.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.