MMsINC Database Search


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MMsINC code: MMs00864308

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C23H20N2O4/c1-3-28-17-8-6-7-15(13-17)22(26)24-19-14-16(11-12-20(19)27-2)23-25-18-9-4-5-10-21(18)29-23/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.733 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -7.09851	SlogP: 5.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0158778	Sterimol/B1: 2.54799	Sterimol/B2: 3.44011	Sterimol/B3: 3.7669
Sterimol/B4: 11.0257	Sterimol/L: 19.5074

Surface and Volume Properties
Accessible surface: 694.561	Positive charged surface: 444.015	Negative charged surface: 250.546	Volume: 370.875
Hydrophobic surface: 583.318	Hydrophilic surface: 111.243

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.