MMsINC Database Search


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

MMsINC code: MMs03285174

Type: Neutral
Formula: C₂₅H₂₁N₂O+

SMILES:

O=C(N)C[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H20N2O/c26-25(28)18-27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h1-17H,18H2,(H-,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.665 kcal/mol

Physical Properties
Molecular Weight: 365.456 g/mol	logS: -7.49166	SlogP: 4.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0729895	Sterimol/B1: 3.21035	Sterimol/B2: 3.7856	Sterimol/B3: 7.13546
Sterimol/B4: 7.26469	Sterimol/L: 14.9179

Surface and Volume Properties
Accessible surface: 620.829	Positive charged surface: 329.844	Negative charged surface: 276.901	Volume: 363.125
Hydrophobic surface: 534.537	Hydrophilic surface: 86.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.