MMsINC Database Search


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MMsINC code: MMs01350517

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1cccnc1)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H16N2O3/c1-12(21-16(20)14-8-5-9-17-11-14)15(19)18-10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.863 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.77615	SlogP: 2.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0584804	Sterimol/B1: 2.05871	Sterimol/B2: 3.42669	Sterimol/B3: 3.68108
Sterimol/B4: 5.70886	Sterimol/L: 18.3609

Surface and Volume Properties
Accessible surface: 554.329	Positive charged surface: 346.358	Negative charged surface: 207.971	Volume: 276
Hydrophobic surface: 439.622	Hydrophilic surface: 114.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.