MMsINC Database Search


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MMsINC code: MMs01536958

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)Nc1c(cccc1C)CC)=O

InChI:

InChI=1/C23H24N2O4/c1-3-17-9-6-8-16(2)22(17)25-21(26)15-29-23(27)19-11-4-5-12-20(19)24-14-18-10-7-13-28-18/h4-13,24H,3,14-15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.815 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.91513	SlogP: 4.82439	Reactive groups: 0

Topological Properties
Globularity: 0.0584668	Sterimol/B1: 2.08808	Sterimol/B2: 3.98514	Sterimol/B3: 6.21589
Sterimol/B4: 8.65487	Sterimol/L: 18.2114

Surface and Volume Properties
Accessible surface: 704.516	Positive charged surface: 408.732	Negative charged surface: 295.784	Volume: 383.125
Hydrophobic surface: 608.092	Hydrophilic surface: 96.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.