MMsINC Database Search


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

MMsINC code: MMs02240039

Type: Neutral
Formula: C₂₃H₂₄NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2CC

InChI:

InChI=1/C23H24NO4/c1-6-18-17-13-23(28-5)21(26-3)11-15(17)9-19-16-12-22(27-4)20(25-2)10-14(16)7-8-24(18)19/h7-13H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.936 kcal/mol

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.9025	SlogP: 4.32847	Reactive groups: 0

Topological Properties
Globularity: 0.020209	Sterimol/B1: 2.11898	Sterimol/B2: 2.49495	Sterimol/B3: 3.73235
Sterimol/B4: 9.96381	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 649.394	Positive charged surface: 498.32	Negative charged surface: 129.084	Volume: 366.75
Hydrophobic surface: 573.066	Hydrophilic surface: 76.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.