MMsINC Database Search


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

MMsINC code: MMs02236247

Type: Neutral
Formula: C₁₉H₁₄N+

SMILES:

[n+]12c(cc3cc(ccc3c1)-c1ccccc1)cccc2

InChI:

InChI=1/C19H14N/c1-2-6-15(7-3-1)16-9-10-17-14-20-11-5-4-8-19(20)13-18(17)12-16/h1-14H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7069 kcal/mol

Physical Properties
Molecular Weight: 256.328 g/mol	logS: -5.73432	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 3.31764e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10581	Sterimol/B3: 3.55824
Sterimol/B4: 5.36284	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 498.405	Positive charged surface: 265.029	Negative charged surface: 211.234	Volume: 264.375
Hydrophobic surface: 455.248	Hydrophilic surface: 43.157

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.