MMsINC Database Search


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

MMsINC code: MMs01320858

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(c1cc(ccc1)C(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C22H19NO2/c24-22(23-14-13-17-7-4-5-8-19(17)16-23)18-9-6-12-21(15-18)25-20-10-2-1-3-11-20/h1-12,15H,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.004 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.1595	SlogP: 4.94377	Reactive groups: 0

Topological Properties
Globularity: 0.148251	Sterimol/B1: 2.49767	Sterimol/B2: 3.41882	Sterimol/B3: 5.41045
Sterimol/B4: 6.63584	Sterimol/L: 15.4716

Surface and Volume Properties
Accessible surface: 594.436	Positive charged surface: 345.021	Negative charged surface: 249.415	Volume: 328.125
Hydrophobic surface: 560.537	Hydrophilic surface: 33.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.