MMsINC Database Search


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

MMsINC code: MMs02222497

Type: Neutral
Formula: C₂₂H₂₂N₂O₂+2

SMILES:

O=C(C[n+]1ccccc1)c1ccc(cc1)CCC(=O)C[n+]1ccccc1

InChI:

InChI=1/C22H22N2O2/c25-21(17-23-13-3-1-4-14-23)12-9-19-7-10-20(11-8-19)22(26)18-24-15-5-2-6-16-24/h1-8,10-11,13-16H,9,12,17-18H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.946 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -2.74973	SlogP: 2.87917	Reactive groups: 1

Topological Properties
Globularity: 0.0313963	Sterimol/B1: 3.1737	Sterimol/B2: 3.58535	Sterimol/B3: 4.2056
Sterimol/B4: 4.3572	Sterimol/L: 22.6487

Surface and Volume Properties
Accessible surface: 656.308	Positive charged surface: 435.376	Negative charged surface: 220.932	Volume: 354.875
Hydrophobic surface: 541.32	Hydrophilic surface: 114.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.