MMsINC Database Search


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

MMsINC code: MMs00789965

Type: Neutral
Formula: C₂₃H₂₁N₂+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C23H20N2/c1-3-9-19(10-4-1)15-16-23-24-21-13-7-8-14-22(21)25(23)18-17-20-11-5-2-6-12-20/h1-16H,17-18H2/p+1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8211 kcal/mol

Physical Properties
Molecular Weight: 325.435 g/mol	logS: -5.58267	SlogP: 5.13487	Reactive groups: 0

Topological Properties
Globularity: 0.0361166	Sterimol/B1: 2.52601	Sterimol/B2: 2.87315	Sterimol/B3: 3.03673
Sterimol/B4: 12.2772	Sterimol/L: 15.1435

Surface and Volume Properties
Accessible surface: 622.456	Positive charged surface: 360.09	Negative charged surface: 262.366	Volume: 348.375
Hydrophobic surface: 577.309	Hydrophilic surface: 45.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00789966
CHEMBRIDGE-ZINC04813192