MMsINC Database Search


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

MMsINC code: MMs02341606

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(CCCC)c1[nH]c2c(cccc2)c1CC(=O)NCc1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-2-3-13-20(25)22-18(17-11-7-8-12-19(17)24-22)14-21(26)23-15-16-9-5-4-6-10-16/h4-12,24H,2-3,13-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0005 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.34768	SlogP: 4.66607	Reactive groups: 0

Topological Properties
Globularity: 0.0354817	Sterimol/B1: 1.969	Sterimol/B2: 3.17052	Sterimol/B3: 3.18914
Sterimol/B4: 12.7357	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 677.269	Positive charged surface: 427.444	Negative charged surface: 246.004	Volume: 358.875
Hydrophobic surface: 571.917	Hydrophilic surface: 105.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.