MMsINC Database Search


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MMsINC code: MMs00460250

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(O)ccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.711 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.05559	SlogP: 1.898	Reactive groups: 0

Topological Properties
Globularity: 0.029465	Sterimol/B1: 2.47838	Sterimol/B2: 2.48723	Sterimol/B3: 3.99266
Sterimol/B4: 7.75008	Sterimol/L: 16.1112

Surface and Volume Properties
Accessible surface: 565.851	Positive charged surface: 340.136	Negative charged surface: 220.555	Volume: 317.125
Hydrophobic surface: 342.651	Hydrophilic surface: 223.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.