MMsINC Database Search


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MMsINC code: MMs00278808

Type: Neutral
Formula: C₂₅H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C25H18N2O4/c28-23-15-20-9-5-4-8-19(20)14-22(23)24(29)27-26-16-17-10-12-21(13-11-17)31-25(30)18-6-2-1-3-7-18/h1-16,28H,(H,27,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.989 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -7.16814	SlogP: 4.5285	Reactive groups: 0

Topological Properties
Globularity: 0.0149815	Sterimol/B1: 3.537	Sterimol/B2: 3.54018	Sterimol/B3: 4.60848
Sterimol/B4: 4.88434	Sterimol/L: 24.6553

Surface and Volume Properties
Accessible surface: 719.938	Positive charged surface: 386.008	Negative charged surface: 322.751	Volume: 384.125
Hydrophobic surface: 576.345	Hydrophilic surface: 143.593

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: no related molecules available.