MMsINC Database Search


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MMsINC code: MMs00416180

Type: Neutral
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(CC)c1ccc(NC(=O)C[n+]2ccc(cc2)C)cc1

InChI:

InChI=1/C16H18N2O2/c1-3-20-15-6-4-14(5-7-15)17-16(19)12-18-10-8-13(2)9-11-18/h4-11H,3,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9515 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -2.8443	SlogP: 2.58632	Reactive groups: 0

Topological Properties
Globularity: 0.0430497	Sterimol/B1: 2.7033	Sterimol/B2: 3.49486	Sterimol/B3: 3.94925
Sterimol/B4: 5.46357	Sterimol/L: 18.715

Surface and Volume Properties
Accessible surface: 555.247	Positive charged surface: 388.766	Negative charged surface: 166.481	Volume: 275
Hydrophobic surface: 452.773	Hydrophilic surface: 102.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.