MMsINC Database Search


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MMsINC code: MMs00108697

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1ccccc1NC(=O)C)C

InChI:

InChI=1/C16H20N2O4/c1-11(19)17-14-6-4-3-5-13(14)15(20)18-9-7-12(8-10-18)16(21)22-2/h3-6,12H,7-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3847 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.3515	SlogP: 1.6702	Reactive groups: 0

Topological Properties
Globularity: 0.154788	Sterimol/B1: 1.969	Sterimol/B2: 3.51635	Sterimol/B3: 5.05272
Sterimol/B4: 8.81223	Sterimol/L: 14.8336

Surface and Volume Properties
Accessible surface: 545.857	Positive charged surface: 381.376	Negative charged surface: 164.481	Volume: 289
Hydrophobic surface: 445.071	Hydrophilic surface: 100.786

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.