MMsINC Database Search


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MMsINC code: MMs03416213

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

Oc1ccc2c(cccc2)c1CNc1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C22H23N3O/c1-2-3-14-25-20-11-7-6-10-19(20)24-22(25)23-15-18-17-9-5-4-8-16(17)12-13-21(18)26/h4-13H,2-3,14-15H2,1H3,(H2,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6903 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -6.40043	SlogP: 5.2592	Reactive groups: 0

Topological Properties
Globularity: 0.165077	Sterimol/B1: 2.42696	Sterimol/B2: 4.50821	Sterimol/B3: 4.94121
Sterimol/B4: 9.75098	Sterimol/L: 16.0104

Surface and Volume Properties
Accessible surface: 628.599	Positive charged surface: 402.974	Negative charged surface: 217.857	Volume: 355.75
Hydrophobic surface: 513.814	Hydrophilic surface: 114.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.