MMsINC Database Search


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MMsINC code: MMs00101821

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C(C)C)cc1)cccc2

InChI:

InChI=1/C17H16N2O2/c1-11(2)16(20)18-13-9-7-12(8-10-13)17-19-14-5-3-4-6-15(14)21-17/h3-11H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9115 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.31354	SlogP: 4.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0206079	Sterimol/B1: 2.53638	Sterimol/B2: 3.0172	Sterimol/B3: 4.1038
Sterimol/B4: 5.42761	Sterimol/L: 18.1417

Surface and Volume Properties
Accessible surface: 545.258	Positive charged surface: 328.136	Negative charged surface: 217.122	Volume: 274.875
Hydrophobic surface: 430.971	Hydrophilic surface: 114.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.