MMsINC Database Search


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MMsINC code: MMs01460199

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C23H22N2O4/c1-16-21(23(27)29-15-20(26)25-11-13-28-14-12-25)18-9-5-6-10-19(18)24-22(16)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.462 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.26886	SlogP: 3.22582	Reactive groups: 0

Topological Properties
Globularity: 0.0547321	Sterimol/B1: 3.10372	Sterimol/B2: 4.29736	Sterimol/B3: 4.65405
Sterimol/B4: 8.66676	Sterimol/L: 17.8351

Surface and Volume Properties
Accessible surface: 664.685	Positive charged surface: 420.323	Negative charged surface: 237.329	Volume: 372.625
Hydrophobic surface: 569.391	Hydrophilic surface: 95.294

Pharmacophoric Properties
Hydrogen bond donors: 0	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.