MMsINC Database Search


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MMsINC code: MMs00651835

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)Cc2ccccc2OC)cc1

InChI:

InChI=1/C23H18N2O4/c1-28-20-9-5-2-6-16(20)14-21(26)24-17-12-10-15(11-13-17)22-25-19-8-4-3-7-18(19)23(27)29-22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.276 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.597	SlogP: 4.12507	Reactive groups: 0

Topological Properties
Globularity: 0.0489499	Sterimol/B1: 2.46361	Sterimol/B2: 2.83108	Sterimol/B3: 6.77908
Sterimol/B4: 7.47291	Sterimol/L: 19.244

Surface and Volume Properties
Accessible surface: 661.746	Positive charged surface: 404.571	Negative charged surface: 257.175	Volume: 362
Hydrophobic surface: 553.805	Hydrophilic surface: 107.941

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

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Ions/Tautomers related molecules: no related molecules available.