MMsINC Database Search


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MMsINC code: MMs00277465

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H18N2O2/c1-2-10-20-15-7-5-14(6-8-15)16(19)18-12-13-4-3-9-17-11-13/h3-9,11H,2,10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9637 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.62013	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0339926	Sterimol/B1: 2.75092	Sterimol/B2: 3.53695	Sterimol/B3: 3.69677
Sterimol/B4: 7.29347	Sterimol/L: 16.9767

Surface and Volume Properties
Accessible surface: 550.131	Positive charged surface: 370.498	Negative charged surface: 179.633	Volume: 274.375
Hydrophobic surface: 458.128	Hydrophilic surface: 92.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.