MMsINC Database Search


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

MMsINC code: MMs02758640

Type: Neutral
Formula: C₂₂H₁₆N+

SMILES:

[n+]12c(cc3c4c(c5c(c3c1)cccc5)cccc4)cccc2C

InChI:

InChI=1/C22H16N/c1-15-7-6-8-16-13-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22(21)14-23(15)16/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.488 kcal/mol

Physical Properties
Molecular Weight: 294.377 g/mol	logS: -7.37709	SlogP: 5.19332	Reactive groups: 0

Topological Properties
Globularity: 0.00389076	Sterimol/B1: 2.10261	Sterimol/B2: 2.5066	Sterimol/B3: 4.32813
Sterimol/B4: 7.63738	Sterimol/L: 13.9746

Surface and Volume Properties
Accessible surface: 515.697	Positive charged surface: 259.758	Negative charged surface: 223.674	Volume: 298.375
Hydrophobic surface: 494.025	Hydrophilic surface: 21.672

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.