MMsINC Database Search


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MMsINC code: MMs01647024

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)CCC(=O)N1CC(=O)NCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7485 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.21921	SlogP: 1.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0191483	Sterimol/B1: 2.80414	Sterimol/B2: 2.90739	Sterimol/B3: 3.16391
Sterimol/B4: 5.61257	Sterimol/L: 18.5853

Surface and Volume Properties
Accessible surface: 571.544	Positive charged surface: 397.819	Negative charged surface: 173.725	Volume: 290.75
Hydrophobic surface: 398.06	Hydrophilic surface: 173.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.