MMsINC Database Search


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

MMsINC code: MMs02241752

Type: Neutral
Formula: C₁₈H₁₆N+

SMILES:

[n+]1(cc(cc(c1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C18H16N/c1-19-13-17(15-8-4-2-5-9-15)12-18(14-19)16-10-6-3-7-11-16/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4316 kcal/mol

Physical Properties
Molecular Weight: 246.333 g/mol	logS: -4.84912	SlogP: 4.2043	Reactive groups: 0

Topological Properties
Globularity: 0.00405609	Sterimol/B1: 1.969	Sterimol/B2: 2.10312	Sterimol/B3: 2.51304
Sterimol/B4: 8.82201	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 492.466	Positive charged surface: 284.761	Negative charged surface: 185.9	Volume: 266.75
Hydrophobic surface: 442.222	Hydrophilic surface: 50.244

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.