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MMsINC code: MMs01330706

Type: Tautomer
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)\C=N/NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C25H24N2O4/c1-17-4-13-23(18(2)14-17)24(28)27-26-15-19-7-11-22(12-8-19)31-16-20-5-9-21(10-6-20)25(29)30-3/h4-15H,16H2,1-3H3,(H,27,28)/b26-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.775 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -6.686	SlogP: 4.69934	Reactive groups: 0

Topological Properties
Globularity: 0.0232337	Sterimol/B1: 1.969	Sterimol/B2: 3.15231	Sterimol/B3: 3.87515
Sterimol/B4: 11.0558	Sterimol/L: 21.6282

Surface and Volume Properties
Accessible surface: 745.381	Positive charged surface: 463.939	Negative charged surface: 281.442	Volume: 407
Hydrophobic surface: 623.691	Hydrophilic surface: 121.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01330705
ENAMINE-ZINC03251090