MMsINC Database Search


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MMsINC code: MMs00173470

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H16N2O3/c1-2-12-6-3-4-8-14(12)18-15(19)11-21-16(20)13-7-5-9-17-10-13/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5356 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.18059	SlogP: 2.43947	Reactive groups: 0

Topological Properties
Globularity: 0.0194853	Sterimol/B1: 2.39113	Sterimol/B2: 2.52403	Sterimol/B3: 3.46077
Sterimol/B4: 7.45787	Sterimol/L: 16.6502

Surface and Volume Properties
Accessible surface: 539.498	Positive charged surface: 349.671	Negative charged surface: 189.827	Volume: 274.875
Hydrophobic surface: 429.154	Hydrophilic surface: 110.344

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.