MMsINC Database Search


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MMsINC code: MMs00799289

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)c2cc(OCC)ccc2)cc1

InChI:

InChI=1/C23H18N2O4/c1-2-28-18-7-5-6-16(14-18)21(26)24-17-12-10-15(11-13-17)22-25-20-9-4-3-8-19(20)23(27)29-22/h3-14H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.409 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.86274	SlogP: 4.5863	Reactive groups: 0

Topological Properties
Globularity: 0.00648623	Sterimol/B1: 2.52361	Sterimol/B2: 2.63835	Sterimol/B3: 3.10893
Sterimol/B4: 6.87841	Sterimol/L: 22.8402

Surface and Volume Properties
Accessible surface: 674.292	Positive charged surface: 386.029	Negative charged surface: 288.263	Volume: 361.875
Hydrophobic surface: 535.24	Hydrophilic surface: 139.052

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.