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MMsINC code: MMs01923261

Type: Neutral
Formula: C₂₂H₃₂N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+](CC)CC)c1NCc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C22H30N4/c1-4-18-11-13-19(14-12-18)17-23-22-24-20-9-7-8-10-21(20)26(22)16-15-25(5-2)6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9301 kcal/mol

Physical Properties
Molecular Weight: 352.526 g/mol	logS: -5.35736	SlogP: 3.08737	Reactive groups: 0

Topological Properties
Globularity: 0.0672877	Sterimol/B1: 3.36713	Sterimol/B2: 3.837	Sterimol/B3: 6.41879
Sterimol/B4: 7.34284	Sterimol/L: 17.9215

Surface and Volume Properties
Accessible surface: 678.956	Positive charged surface: 493.41	Negative charged surface: 185.546	Volume: 392.25
Hydrophobic surface: 550.002	Hydrophilic surface: 128.954

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

MMs01923262
IBS-ZINC05112205