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MMsINC code: MMs03540076

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

Oc1cc2c3c4c(ccc3[nH]c2cc1)cc[n+](c4)CCN1CCCCC1

InChI:

InChI=1/C22H23N3O/c26-17-5-7-20-18(14-17)22-19-15-25(13-12-24-9-2-1-3-10-24)11-8-16(19)4-6-21(22)23-20/h4-8,11,14-15,26H,1-3,9-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5346 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.30091	SlogP: 4.2197	Reactive groups: 0

Topological Properties
Globularity: 0.0392637	Sterimol/B1: 2.64084	Sterimol/B2: 3.10077	Sterimol/B3: 3.59016
Sterimol/B4: 9.48452	Sterimol/L: 16.8669

Surface and Volume Properties
Accessible surface: 619.682	Positive charged surface: 426.493	Negative charged surface: 169.844	Volume: 349
Hydrophobic surface: 514.699	Hydrophilic surface: 104.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules

MMs03540077
PUBCHEM-ZINC06093911