MMsINC Database Search


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MMsINC code: MMs00416216

Type: Neutral
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(Nc1cc(ccc1)C)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C16H19N3O/c1-13-5-4-6-14(11-13)17-16(20)12-19-9-7-15(8-10-19)18(2)3/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4341 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.39412	SlogP: 2.25362	Reactive groups: 0

Topological Properties
Globularity: 0.0657432	Sterimol/B1: 3.03573	Sterimol/B2: 3.80235	Sterimol/B3: 4.74558
Sterimol/B4: 4.94734	Sterimol/L: 17.3487

Surface and Volume Properties
Accessible surface: 540.779	Positive charged surface: 411.542	Negative charged surface: 129.237	Volume: 280.5
Hydrophobic surface: 472.946	Hydrophilic surface: 67.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.