MMsINC Database Search


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MMsINC code: MMs02093565

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1043 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.96099	SlogP: 3.5073	Reactive groups: 0

Topological Properties
Globularity: 0.0281481	Sterimol/B1: 2.5433	Sterimol/B2: 3.78722	Sterimol/B3: 3.90541
Sterimol/B4: 3.98347	Sterimol/L: 19.1676

Surface and Volume Properties
Accessible surface: 556.855	Positive charged surface: 344.202	Negative charged surface: 212.653	Volume: 274.875
Hydrophobic surface: 432.299	Hydrophilic surface: 124.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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.