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MMsINC code: MMs02099161

Type: Neutral
Formula: C₂₂H₂₄N₄+2

SMILES:

[nH+]1c2cc(N3CC[NH+](CC3)C)ccc2[nH]c1-c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N4/c1-25-11-13-26(14-12-25)17-9-10-20-21(15-17)24-22(23-20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3,(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.267 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -6.29348	SlogP: 2.1369	Reactive groups: 0

Topological Properties
Globularity: 0.0649385	Sterimol/B1: 2.4125	Sterimol/B2: 4.83294	Sterimol/B3: 5.00937
Sterimol/B4: 6.04159	Sterimol/L: 18.6294

Surface and Volume Properties
Accessible surface: 631.171	Positive charged surface: 456.105	Negative charged surface: 164.789	Volume: 354.75
Hydrophobic surface: 515.479	Hydrophilic surface: 115.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

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Ions/Tautomers related molecules

MMs02099163
KEYORGANICS-ZINC01390248