MMsINC Database Search


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

MMsINC code: MMs03544386

Type: Neutral
Formula: C₂₆H₂₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H22N2O/c1-2-8-20(9-3-1)16-17-28-25-13-7-6-12-24(25)27-26(28)19-29-23-15-14-21-10-4-5-11-22(21)18-23/h1-15,18H,16-17,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.635 kcal/mol

Physical Properties
Molecular Weight: 379.483 g/mol	logS: -7.03155	SlogP: 5.96307	Reactive groups: 0

Topological Properties
Globularity: 0.0129875	Sterimol/B1: 2.4881	Sterimol/B2: 2.71668	Sterimol/B3: 2.81218
Sterimol/B4: 12.145	Sterimol/L: 17.5832

Surface and Volume Properties
Accessible surface: 678.779	Positive charged surface: 383.903	Negative charged surface: 284.487	Volume: 386.25
Hydrophobic surface: 624.008	Hydrophilic surface: 54.771

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.