MMsINC Database Search


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

MMsINC code: MMs03096719

Type: Neutral
Formula: C₁₉H₁₅N₂+

SMILES:

[n+]1(ccccc1)Cc1c2c(nc3c(c2)cccc3)ccc1

InChI:

InChI=1/C19H15N2/c1-4-11-21(12-5-1)14-16-8-6-10-19-17(16)13-15-7-2-3-9-18(15)20-19/h1-13H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.482 kcal/mol

Physical Properties
Molecular Weight: 271.343 g/mol	logS: -4.19948	SlogP: 3.9902	Reactive groups: 0

Topological Properties
Globularity: 0.100501	Sterimol/B1: 2.19905	Sterimol/B2: 2.83331	Sterimol/B3: 4.90688
Sterimol/B4: 8.10734	Sterimol/L: 14.0528

Surface and Volume Properties
Accessible surface: 502.573	Positive charged surface: 291.823	Negative charged surface: 200.665	Volume: 277.5
Hydrophobic surface: 445.082	Hydrophilic surface: 57.491

Pharmacophoric Properties
Hydrogen bond donors: 0	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.