MMsINC Database Search


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MMsINC code: MMs00102093

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5485 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.59312	SlogP: 3.02436	Reactive groups: 0

Topological Properties
Globularity: 0.00788156	Sterimol/B1: 2.55163	Sterimol/B2: 2.57194	Sterimol/B3: 3.03957
Sterimol/B4: 5.70674	Sterimol/L: 18.1245

Surface and Volume Properties
Accessible surface: 548.484	Positive charged surface: 362.642	Negative charged surface: 185.841	Volume: 275
Hydrophobic surface: 481.542	Hydrophilic surface: 66.942

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.