MMsINC Database Search


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

MMsINC code: MMs00395776

Type: Neutral
Formula: C₂₂H₂₆N₂+2

SMILES:

[NH2+](C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC[NH3+]

InChI:

InChI=1/C22H24N2/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,24H,10,17-18,23H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6465 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -4.50553	SlogP: 2.4854	Reactive groups: 0

Topological Properties
Globularity: 0.456672	Sterimol/B1: 2.28216	Sterimol/B2: 2.33165	Sterimol/B3: 8.18569
Sterimol/B4: 9.73913	Sterimol/L: 14.2357

Surface and Volume Properties
Accessible surface: 599.233	Positive charged surface: 409.385	Negative charged surface: 189.849	Volume: 352.875
Hydrophobic surface: 507.703	Hydrophilic surface: 91.53

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

MMs00395777
ASINEX-ZINC04891095