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MMsINC code: MMs01899764

Type: Neutral
Formula: C₂₃H₁₆N₂O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C23H16N2O3/c26-22-19-11-4-5-12-20(19)24-21(14-13-16-7-2-1-3-8-16)25(22)18-10-6-9-17(15-18)23(27)28/h1-15H,(H,27,28)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.381 kcal/mol

Physical Properties
Molecular Weight: 368.392 g/mol	logS: -6.15244	SlogP: 4.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0923626	Sterimol/B1: 3.5268	Sterimol/B2: 4.41036	Sterimol/B3: 4.47976
Sterimol/B4: 9.81996	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 629.785	Positive charged surface: 331.293	Negative charged surface: 298.492	Volume: 347
Hydrophobic surface: 492.766	Hydrophilic surface: 137.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01899765
IBS-ZINC04834664