MMsINC Database Search


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

MMsINC code: MMs02350363

Type: Neutral
Formula: C₁₆H₁₄N+

SMILES:

[n+]1(c2c(cccc2)ccc1)Cc1ccccc1

InChI:

InChI=1/C16H14N/c1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7963 kcal/mol

Physical Properties
Molecular Weight: 220.295 g/mol	logS: -3.61094	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.142864	Sterimol/B1: 2.15868	Sterimol/B2: 4.08348	Sterimol/B3: 4.77906
Sterimol/B4: 5.87263	Sterimol/L: 11.8954

Surface and Volume Properties
Accessible surface: 435.32	Positive charged surface: 251.088	Negative charged surface: 178.926	Volume: 234.25
Hydrophobic surface: 409.427	Hydrophilic surface: 25.893

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