MMsINC Database Search


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

MMsINC code: MMs00330279

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[nH+]1c2c(n(CC#C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H14N2/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-14-8-4-3-5-9-14/h1,3-11H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1396 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -4.2276	SlogP: 2.94578	Reactive groups: 0

Topological Properties
Globularity: 0.139855	Sterimol/B1: 2.38747	Sterimol/B2: 3.33706	Sterimol/B3: 3.87324
Sterimol/B4: 8.43242	Sterimol/L: 13.6544

Surface and Volume Properties
Accessible surface: 501.218	Positive charged surface: 283.511	Negative charged surface: 217.707	Volume: 265.5
Hydrophobic surface: 448.966	Hydrophilic surface: 52.252

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00330280
ASINEX-ZINC04385617