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MMsINC code: MMs03494416

Type: Neutral
Formula: C₂₃H₂₆N₃O+

SMILES:

O(C)c1cc2c3c4c(ccc3[nH]c2cc1)cc[n+](c4)CCN1CCCCC1

InChI:

InChI=1/C23H25N3O/c1-27-18-6-8-21-19(15-18)23-20-16-26(14-13-25-10-3-2-4-11-25)12-9-17(20)5-7-22(23)24-21/h5-9,12,15-16H,2-4,10-11,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3547 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -4.71324	SlogP: 4.5227	Reactive groups: 0

Topological Properties
Globularity: 0.0425783	Sterimol/B1: 2.31748	Sterimol/B2: 3.02021	Sterimol/B3: 3.63787
Sterimol/B4: 11.6179	Sterimol/L: 16.1083

Surface and Volume Properties
Accessible surface: 646.688	Positive charged surface: 470.526	Negative charged surface: 152.884	Volume: 364.625
Hydrophobic surface: 585.361	Hydrophilic surface: 61.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs03494417
PUBCHEM-ZINC06018872