MMsINC Database Search


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

MMsINC code: MMs01771235

Type: Neutral
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)-c1[n+](c2n(c1)CCCCC2)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H27N2O3/c1-2-27-20-10-8-19(9-11-20)26-21(17-25-13-5-3-4-6-24(25)26)18-7-12-22-23(16-18)29-15-14-28-22/h7-12,16-17H,2-6,13-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.318 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.21996	SlogP: 4.59447	Reactive groups: 0

Topological Properties
Globularity: 0.07703	Sterimol/B1: 2.18857	Sterimol/B2: 3.63911	Sterimol/B3: 4.0704
Sterimol/B4: 12.1862	Sterimol/L: 14.983

Surface and Volume Properties
Accessible surface: 664.259	Positive charged surface: 511.222	Negative charged surface: 153.037	Volume: 387.875
Hydrophobic surface: 585.778	Hydrophilic surface: 78.481

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.