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MMsINC code: MMs00278893

Type: Ionized
Formula: C₂₂H₃₄N₃O+

SMILES:

O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+](CC)CC

InChI:

InChI=1/C22H33N3O/c1-5-9-14-19-17(12-6-2)22(18-13-10-11-15-20(18)23-19)24-21(26)16-25(7-3)8-4/h10-11,13,15H,5-9,12,14,16H2,1-4H3,(H,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.363 kcal/mol

Physical Properties
Molecular Weight: 356.534 g/mol	logS: -5.43994	SlogP: 3.39304	Reactive groups: 0

Topological Properties
Globularity: 0.0781538	Sterimol/B1: 2.44695	Sterimol/B2: 5.31719	Sterimol/B3: 5.52007
Sterimol/B4: 7.85628	Sterimol/L: 17.8073

Surface and Volume Properties
Accessible surface: 694.017	Positive charged surface: 495.677	Negative charged surface: 194.129	Volume: 393.5
Hydrophobic surface: 559.738	Hydrophilic surface: 134.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00278892
ASINEX-ZINC02836058