MMsINC Database Search


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

MMsINC code: MMs00635198

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCN1CCc2c(C1)cccc2)c1ccccc1C(=O)CC

InChI:

InChI=1/C20H23NO2/c1-2-19(22)18-9-5-6-10-20(18)23-14-13-21-12-11-16-7-3-4-8-17(16)15-21/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6713 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.79896	SlogP: 3.98277	Reactive groups: 0

Topological Properties
Globularity: 0.202991	Sterimol/B1: 2.27268	Sterimol/B2: 4.22419	Sterimol/B3: 5.27278
Sterimol/B4: 8.97368	Sterimol/L: 14.0245

Surface and Volume Properties
Accessible surface: 588.952	Positive charged surface: 403.346	Negative charged surface: 185.606	Volume: 321.75
Hydrophobic surface: 544.037	Hydrophilic surface: 44.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00635199
CHEMBRIDGE-ZINC00618233