MMsINC Database Search


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

MMsINC code: MMs02151317

Type: Neutral
Formula: C₂₆H₂₀N₂O

SMILES:

O=C/1c2c(CC\C\1=C/c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C26H20N2O/c29-26-21(16-15-19-9-7-8-14-24(19)26)17-22-18-28(23-12-5-2-6-13-23)27-25(22)20-10-3-1-4-11-20/h1-14,17-18H,15-16H2/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.981 kcal/mol

Physical Properties
Molecular Weight: 376.459 g/mol	logS: -6.90143	SlogP: 5.75177	Reactive groups: 1

Topological Properties
Globularity: 0.046562	Sterimol/B1: 2.54185	Sterimol/B2: 3.14172	Sterimol/B3: 3.33753
Sterimol/B4: 12.5297	Sterimol/L: 16.4497

Surface and Volume Properties
Accessible surface: 658.388	Positive charged surface: 336.962	Negative charged surface: 321.426	Volume: 376.75
Hydrophobic surface: 597.383	Hydrophilic surface: 61.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.