MMsINC Database Search


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

MMsINC code: MMs03917278

Type: Neutral
Formula: C₂₈H₃₀N₂+2

SMILES:

[n+]1(ccccc1Cc1ccccc1)CCCC[n+]1ccccc1Cc1ccccc1

InChI:

InChI=1/C28H30N2/c1-3-13-25(14-4-1)23-27-17-7-9-19-29(27)21-11-12-22-30-20-10-8-18-28(30)24-26-15-5-2-6-16-26/h1-10,13-20H,11-12,21-24H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.883 kcal/mol

Physical Properties
Molecular Weight: 394.562 g/mol	logS: -4.71742	SlogP: 5.45634	Reactive groups: 0

Topological Properties
Globularity: 0.201561	Sterimol/B1: 2.56585	Sterimol/B2: 2.80158	Sterimol/B3: 7.83785
Sterimol/B4: 7.93672	Sterimol/L: 15.5925

Surface and Volume Properties
Accessible surface: 717.388	Positive charged surface: 448.479	Negative charged surface: 268.909	Volume: 424.125
Hydrophobic surface: 681.203	Hydrophilic surface: 36.185

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.