MMsINC Database Search


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MMsINC code: MMs00783266

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1nc(cc(c1)C)C)c1ccccc1C

InChI:

InChI=1/C16H18N2O2/c1-11-8-13(3)17-15(9-11)18-16(19)10-20-14-7-5-4-6-12(14)2/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)=68.5841 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.43259	SlogP: 3.02436	Reactive groups: 0

Topological Properties
Globularity: 0.00910892	Sterimol/B1: 2.51288	Sterimol/B2: 2.5439	Sterimol/B3: 2.61871
Sterimol/B4: 6.67212	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 545.251	Positive charged surface: 349.718	Negative charged surface: 195.534	Volume: 275.875
Hydrophobic surface: 484.358	Hydrophilic surface: 60.893

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.