MMsINC Database Search


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

MMsINC code: MMs02602678

Type: Neutral
Formula: C₂₆H₂₆NO₃+

SMILES:

O1c2cc(C)c(cc2/C(/C=C1c1cc(OC)c(OC)cc1)=C/c1[n+](cccc1)C)C

InChI:

InChI=1/C26H26NO3/c1-17-12-22-20(14-21-8-6-7-11-27(21)3)16-24(30-25(22)13-18(17)2)19-9-10-23(28-4)26(15-19)29-5/h6-16H,1-5H3/q+1/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.951 kcal/mol

Physical Properties
Molecular Weight: 400.498 g/mol	logS: -6.31345	SlogP: 5.47844	Reactive groups: 0

Topological Properties
Globularity: 0.0691192	Sterimol/B1: 2.87493	Sterimol/B2: 4.95631	Sterimol/B3: 6.29634
Sterimol/B4: 8.68914	Sterimol/L: 17.2673

Surface and Volume Properties
Accessible surface: 696.066	Positive charged surface: 502.546	Negative charged surface: 193.52	Volume: 403.5
Hydrophobic surface: 643.194	Hydrophilic surface: 52.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.