MMsINC Database Search


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MMsINC code: MMs02643650

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(c2)-c2oc3c(n2)cccc3)C1=O

InChI:

InChI=1/C20H16N2O4/c23-19-14-8-7-12(18-21-16-5-1-2-6-17(16)26-18)10-15(14)20(24)22(19)11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3922 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.94542	SlogP: 3.2698	Reactive groups: 0

Topological Properties
Globularity: 0.025361	Sterimol/B1: 3.37175	Sterimol/B2: 3.63976	Sterimol/B3: 3.92226
Sterimol/B4: 5.69394	Sterimol/L: 19.1705

Surface and Volume Properties
Accessible surface: 601.406	Positive charged surface: 375.349	Negative charged surface: 226.057	Volume: 317.25
Hydrophobic surface: 482.033	Hydrophilic surface: 119.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.