MMsINC Database Search


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MMsINC code: MMs00640715

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(NC(=O)Cc2ccc(OC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.849 kcal/mol

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

Topological Properties
Globularity: 0.0448611	Sterimol/B1: 2.31038	Sterimol/B2: 2.49255	Sterimol/B3: 5.24052
Sterimol/B4: 9.55104	Sterimol/L: 18.4319

Surface and Volume Properties
Accessible surface: 673.63	Positive charged surface: 413.585	Negative charged surface: 260.045	Volume: 362.25
Hydrophobic surface: 557.244	Hydrophilic surface: 116.386

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.