MMsINC Database Search


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

MMsINC code: MMs00014413

Type: Neutral
Formula: C₂₆H₄₁N₃+2

SMILES:

[N+](CCC[n+]1ccc(cc1)\C=C/c1ccc(N(CC)CC)cc1)(CC)(CC)CC

InChI:

InChI=1/C26H41N3/c1-6-28(7-2)26-16-14-24(15-17-26)12-13-25-18-21-27(22-19-25)20-11-23-29(8-3,9-4)10-5/h12-19,21-22H,6-11,20,23H2,1-5H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.984 kcal/mol

Physical Properties
Molecular Weight: 395.635 g/mol	logS: -4.40328	SlogP: 5.5237	Reactive groups: 0

Topological Properties
Globularity: 0.0937222	Sterimol/B1: 2.16105	Sterimol/B2: 2.61015	Sterimol/B3: 6.63093
Sterimol/B4: 9.68007	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 738.207	Positive charged surface: 552.83	Negative charged surface: 185.377	Volume: 445
Hydrophobic surface: 574.799	Hydrophilic surface: 163.408

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.