MMsINC Database Search


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

MMsINC code: MMs00634797

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCC(CC1)(C(=O)N(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-21(16-17-8-4-2-5-9-17)19(22)20(12-14-23-15-13-20)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.428 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.69853	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.193608	Sterimol/B1: 2.67569	Sterimol/B2: 3.47631	Sterimol/B3: 4.33289
Sterimol/B4: 7.36077	Sterimol/L: 14.2174

Surface and Volume Properties
Accessible surface: 529.456	Positive charged surface: 357.98	Negative charged surface: 171.476	Volume: 315
Hydrophobic surface: 500.207	Hydrophilic surface: 29.249

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.