MMsINC Database Search


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

MMsINC code: MMs02759143

Type: Neutral
Formula: C₁₈H₁₆N+

SMILES:

[n+]1(cc(ccc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H16N/c1-3-8-16(9-4-1)14-19-13-7-12-18(15-19)17-10-5-2-6-11-17/h1-13,15H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4483 kcal/mol

Physical Properties
Molecular Weight: 246.333 g/mol	logS: -4.19064	SlogP: 3.9558	Reactive groups: 0

Topological Properties
Globularity: 0.0874106	Sterimol/B1: 2.20103	Sterimol/B2: 3.1995	Sterimol/B3: 5.06743
Sterimol/B4: 6.94449	Sterimol/L: 14.2805

Surface and Volume Properties
Accessible surface: 494.838	Positive charged surface: 276.466	Negative charged surface: 207.3	Volume: 266
Hydrophobic surface: 465.432	Hydrophilic surface: 29.406

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.