MMsINC Database Search


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MMsINC code: MMs00263127

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C20H20N2O4/c1-2-3-11-22-16-10-5-4-9-15(16)18(24)17(20(22)26)19(25)21-13-7-6-8-14(23)12-13/h4-10,12,23-24H,2-3,11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.126 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.47155	SlogP: 3.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0284889	Sterimol/B1: 2.12468	Sterimol/B2: 2.14953	Sterimol/B3: 4.06594
Sterimol/B4: 9.44608	Sterimol/L: 17.3202

Surface and Volume Properties
Accessible surface: 607.414	Positive charged surface: 371.893	Negative charged surface: 235.521	Volume: 333.625
Hydrophobic surface: 444.007	Hydrophilic surface: 163.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.