MMsINC Database Search


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MMsINC code: MMs00742903

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CCCC)c1ccc(cc1)C(O\N=C/1\c2c(N(C)C\1=O)cccc2)=O

InChI:

InChI=1/C20H20N2O4/c1-3-4-13-25-15-11-9-14(10-12-15)20(24)26-21-18-16-7-5-6-8-17(16)22(2)19(18)23/h5-12H,3-4,13H2,1-2H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.96 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.32054	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.00559123	Sterimol/B1: 2.37462	Sterimol/B2: 2.51585	Sterimol/B3: 3.69831
Sterimol/B4: 7.01359	Sterimol/L: 21.168

Surface and Volume Properties
Accessible surface: 652.425	Positive charged surface: 425.004	Negative charged surface: 227.42	Volume: 338.75
Hydrophobic surface: 529.026	Hydrophilic surface: 123.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.