MMsINC Database Search


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MMsINC code: MMs01480698

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H16N2O3/c1-12-5-7-13(8-6-12)10-18-15(19)11-21-16(20)14-4-2-3-9-17-14/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8222 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.07578	SlogP: 2.12962	Reactive groups: 0

Topological Properties
Globularity: 0.0292848	Sterimol/B1: 2.98437	Sterimol/B2: 3.618	Sterimol/B3: 3.61811
Sterimol/B4: 4.81488	Sterimol/L: 19.6619

Surface and Volume Properties
Accessible surface: 570.996	Positive charged surface: 353.812	Negative charged surface: 217.184	Volume: 277
Hydrophobic surface: 453.104	Hydrophilic surface: 117.892

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.