MMsINC Database Search


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MMsINC code: MMs00411000

Type: Neutral
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O=C(C([n+]1ccc(NC(=O)C)cc1)C)c1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-12(16(20)14-6-4-3-5-7-14)18-10-8-15(9-11-18)17-13(2)19/h3-12H,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5975 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -2.63227	SlogP: 2.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0845111	Sterimol/B1: 2.22504	Sterimol/B2: 3.50349	Sterimol/B3: 3.88577
Sterimol/B4: 6.25397	Sterimol/L: 16.8227

Surface and Volume Properties
Accessible surface: 520.119	Positive charged surface: 317.905	Negative charged surface: 202.213	Volume: 269.5
Hydrophobic surface: 405.436	Hydrophilic surface: 114.683

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

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.