MMsINC Database Search


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MMsINC code: MMs03349264

Type: Neutral
Formula: C₁₉H₂₅N₃O+2

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H23N3O/c1-21(2)13-8-14-22-18-12-7-6-11-17(18)20-19(22)15-23-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8444 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.39957	SlogP: 2.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0638064	Sterimol/B1: 2.10141	Sterimol/B2: 3.32338	Sterimol/B3: 3.61414
Sterimol/B4: 11.7437	Sterimol/L: 15.3377

Surface and Volume Properties
Accessible surface: 616.971	Positive charged surface: 455.623	Negative charged surface: 161.347	Volume: 333.625
Hydrophobic surface: 506.084	Hydrophilic surface: 110.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.