MMsINC Database Search


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MMsINC code: MMs00191199

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1CCC(O)=O

InChI:

InChI=1/C20H16N2O5/c1-22-14-5-3-2-4-13(14)21-20(22)18-15(8-9-17(24)25)27-16-10-11(23)6-7-12(16)19(18)26/h2-7,10,23H,8-9H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2427 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.10134	SlogP: 3.4893	Reactive groups: 1

Topological Properties
Globularity: 0.0920818	Sterimol/B1: 2.28928	Sterimol/B2: 2.61132	Sterimol/B3: 5.7357
Sterimol/B4: 8.11612	Sterimol/L: 16.4097

Surface and Volume Properties
Accessible surface: 589.177	Positive charged surface: 341.389	Negative charged surface: 247.788	Volume: 325.125
Hydrophobic surface: 408.061	Hydrophilic surface: 181.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00191200
ASINEX-ZINC00848463