MMsINC Database Search


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

MMsINC code: MMs00286370

Type: Neutral
Formula: C₂₀H₂₂N₂+2

SMILES:

[n+]1(ccccc1)Cc1cc(C)c(cc1C)C[n+]1ccccc1

InChI:

InChI=1/C20H22N2/c1-17-13-20(16-22-11-7-4-8-12-22)18(2)14-19(17)15-21-9-5-3-6-10-21/h3-14H,15-16H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.39 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -3.09148	SlogP: 3.50784	Reactive groups: 0

Topological Properties
Globularity: 0.0781583	Sterimol/B1: 2.32133	Sterimol/B2: 3.61054	Sterimol/B3: 4.07272
Sterimol/B4: 7.29123	Sterimol/L: 16.1849

Surface and Volume Properties
Accessible surface: 548.967	Positive charged surface: 362.951	Negative charged surface: 186.016	Volume: 310.875
Hydrophobic surface: 486.241	Hydrophilic surface: 62.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.