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MMsINC code: MMs00830887

Type: Tautomer
Formula: C₂₂H₂₉N₃+2

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3/c1-2-6-18(7-3-1)17-25-14-11-20(12-15-25)23-13-10-19-16-24-22-9-5-4-8-21(19)22/h1-9,16,20,23-24H,10-15,17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5042 kcal/mol

Physical Properties
Molecular Weight: 335.495 g/mol	logS: -3.64614	SlogP: 1.78767	Reactive groups: 0

Topological Properties
Globularity: 0.0587006	Sterimol/B1: 2.45975	Sterimol/B2: 3.53925	Sterimol/B3: 4.01624
Sterimol/B4: 7.94884	Sterimol/L: 17.9256

Surface and Volume Properties
Accessible surface: 653.195	Positive charged surface: 460.005	Negative charged surface: 188.692	Volume: 363.375
Hydrophobic surface: 563.39	Hydrophilic surface: 89.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00830886
CHEMDIV-ZINC00076012