MMsINC Database Search


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

MMsINC code: MMs03402316

Type: Neutral
Formula: C₂₃H₃₁N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCCC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H30N2O/c1-5-6-9-16-25-21-11-8-7-10-20(21)24-22(25)17-26-19-14-12-18(13-15-19)23(2,3)4/h7-8,10-15H,5-6,9,16-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3629 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -6.9033	SlogP: 6.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0380975	Sterimol/B1: 2.1527	Sterimol/B2: 3.1598	Sterimol/B3: 3.84454
Sterimol/B4: 11.6955	Sterimol/L: 17.8556

Surface and Volume Properties
Accessible surface: 682.97	Positive charged surface: 474.118	Negative charged surface: 208.852	Volume: 382.625
Hydrophobic surface: 553.521	Hydrophilic surface: 129.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.