MMsINC Database Search


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MMsINC code: MMs00186780

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H18N2O4/c1-29-17-12-10-15(11-13-17)20-19(21(26)16-7-3-2-4-8-16)22(27)23(28)25(20)18-9-5-6-14-24-18/h2-14,19-20H,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.485 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.6883	SlogP: 3.3418	Reactive groups: 0

Topological Properties
Globularity: 0.198993	Sterimol/B1: 2.49395	Sterimol/B2: 3.44529	Sterimol/B3: 4.90875
Sterimol/B4: 10.0502	Sterimol/L: 15.1833

Surface and Volume Properties
Accessible surface: 589.918	Positive charged surface: 369.59	Negative charged surface: 220.328	Volume: 356.125
Hydrophobic surface: 469.916	Hydrophilic surface: 120.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00186778
ASINEX-ZINC00836299