MMsINC Database Search


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MMsINC code: MMs03207192

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

Oc1ccc(N2N(C(=O)C(C\C=C(\CO)/C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,18,23-24H,12-13H2,1H3/b14-7-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.22886	SlogP: 2.6319	Reactive groups: 0

Topological Properties
Globularity: 0.0572245	Sterimol/B1: 3.28522	Sterimol/B2: 3.45224	Sterimol/B3: 4.96826
Sterimol/B4: 6.49155	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 602.074	Positive charged surface: 369.094	Negative charged surface: 232.98	Volume: 332.75
Hydrophobic surface: 424.433	Hydrophilic surface: 177.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.