MMsINC Database Search


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MMsINC code: MMs01510630

Type: Neutral
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C16H17N3O2/c1-11-5-6-12(2)14(8-11)18-15(20)10-19-7-3-4-13(9-19)16(17)21/h3-9H,10H2,1-2H3,(H2-,17,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7792 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -2.8793	SlogP: 1.59494	Reactive groups: 0

Topological Properties
Globularity: 0.0699909	Sterimol/B1: 2.05929	Sterimol/B2: 3.77101	Sterimol/B3: 4.33951
Sterimol/B4: 7.69924	Sterimol/L: 15.2733

Surface and Volume Properties
Accessible surface: 540.783	Positive charged surface: 355.55	Negative charged surface: 185.232	Volume: 279.875
Hydrophobic surface: 381.211	Hydrophilic surface: 159.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.