MMsINC Database Search


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MMsINC code: MMs02526108

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1CC(C)C)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H18N2O3/c1-10(2)8-14-9-15(18-21-14)16(20)17-13-6-4-12(5-7-13)11(3)19/h4-7,9-10H,8H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0812 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -4.01201	SlogP: 3.32797	Reactive groups: 0

Topological Properties
Globularity: 0.0377544	Sterimol/B1: 3.41741	Sterimol/B2: 3.51213	Sterimol/B3: 3.71766
Sterimol/B4: 3.75383	Sterimol/L: 18.8509

Surface and Volume Properties
Accessible surface: 550.42	Positive charged surface: 327.405	Negative charged surface: 223.015	Volume: 277.875
Hydrophobic surface: 392.204	Hydrophilic surface: 158.216

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.