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MMsINC code: MMs03043005

Type: Ionized
Formula: C₂₂H₂₉N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1ccccc1)c(ccc2)CCCC

InChI:

InChI=1/C22H28N2/c1-2-3-10-17-13-9-15-20-19(14-7-8-16-23)22(24-21(17)20)18-11-5-4-6-12-18/h4-6,9,11-13,15,24H,2-3,7-8,10,14,16,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6131 kcal/mol

Physical Properties
Molecular Weight: 321.488 g/mol	logS: -5.88163	SlogP: 4.74204	Reactive groups: 0

Topological Properties
Globularity: 0.0644295	Sterimol/B1: 3.00808	Sterimol/B2: 4.31188	Sterimol/B3: 6.49741
Sterimol/B4: 6.89432	Sterimol/L: 18.1636

Surface and Volume Properties
Accessible surface: 660.887	Positive charged surface: 479.878	Negative charged surface: 176.926	Volume: 360.25
Hydrophobic surface: 544.402	Hydrophilic surface: 116.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03043004
PUBCHEM-ZINC03689310