MMsINC Database Search


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MMsINC code: MMs01728230

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0054 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.41754	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0314769	Sterimol/B1: 2.28046	Sterimol/B2: 2.44333	Sterimol/B3: 4.04947
Sterimol/B4: 7.74422	Sterimol/L: 16.1347

Surface and Volume Properties
Accessible surface: 557.803	Positive charged surface: 328.664	Negative charged surface: 223.947	Volume: 312.5
Hydrophobic surface: 378.42	Hydrophilic surface: 179.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.