MMsINC Database Search


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MMsINC code: MMs02840655

Type: Neutral
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(C(=O)c1ccc(N)cc1)c1cc([N+](C)(C)C)ccc1

InChI:

InChI=1/C16H18N2O2/c1-18(2,3)14-5-4-6-15(11-14)20-16(19)12-7-9-13(17)10-8-12/h4-11H,1-3H3,(H-,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.827 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.01685	SlogP: 2.6847	Reactive groups: 0

Topological Properties
Globularity: 0.065282	Sterimol/B1: 3.49027	Sterimol/B2: 3.52705	Sterimol/B3: 3.9787
Sterimol/B4: 4.85971	Sterimol/L: 16.4703

Surface and Volume Properties
Accessible surface: 525.348	Positive charged surface: 376.45	Negative charged surface: 148.898	Volume: 275.375
Hydrophobic surface: 381.481	Hydrophilic surface: 143.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.