MMsINC Database Search


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

MMsINC code: MMs03385975

Type: Neutral
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28N2O2/c1-26(2,3)20-11-15-22(16-12-20)30-18-25-27-23-7-5-6-8-24(23)28(25)17-19-9-13-21(29-4)14-10-19/h5-16H,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.731 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -7.16216	SlogP: 5.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0647958	Sterimol/B1: 2.22841	Sterimol/B2: 5.23455	Sterimol/B3: 6.49118
Sterimol/B4: 7.38914	Sterimol/L: 17.9396

Surface and Volume Properties
Accessible surface: 711.989	Positive charged surface: 473.344	Negative charged surface: 238.644	Volume: 416.25
Hydrophobic surface: 589.43	Hydrophilic surface: 122.559

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.