MMsINC Database Search


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MMsINC code: MMs01367486

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.492 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.47468	SlogP: 4.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0138494	Sterimol/B1: 2.22908	Sterimol/B2: 3.97592	Sterimol/B3: 4.56869
Sterimol/B4: 8.77461	Sterimol/L: 18.0535

Surface and Volume Properties
Accessible surface: 677.017	Positive charged surface: 373.505	Negative charged surface: 298.236	Volume: 364.625
Hydrophobic surface: 583.982	Hydrophilic surface: 93.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.