MMsINC Database Search


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MMsINC code: MMs00424379

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)cc(OC)c3)cc(C)c1O)cccc2

InChI:

InChI=1/C23H20N2O5/c1-13-8-15(24-22(27)14-9-16(28-2)12-17(10-14)29-3)11-18(21(13)26)23-25-19-6-4-5-7-20(19)30-23/h4-12,26H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.044 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -6.56982	SlogP: 4.77832	Reactive groups: 0

Topological Properties
Globularity: 0.0178174	Sterimol/B1: 1.99399	Sterimol/B2: 2.32568	Sterimol/B3: 3.73814
Sterimol/B4: 10.9661	Sterimol/L: 19.2691

Surface and Volume Properties
Accessible surface: 696.91	Positive charged surface: 467.236	Negative charged surface: 229.675	Volume: 375.125
Hydrophobic surface: 573.359	Hydrophilic surface: 123.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.