MMsINC Database Search


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MMsINC code: MMs00978190

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O1c2cc(NC(=O)c3c4c(CN(C4=O)c4ccc(OC)cc4)ccc3)ccc2OC1

InChI:

InChI=1/C23H18N2O5/c1-28-17-8-6-16(7-9-17)25-12-14-3-2-4-18(21(14)23(25)27)22(26)24-15-5-10-19-20(11-15)30-13-29-19/h2-11H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.147 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -5.34675	SlogP: 4.103	Reactive groups: 0

Topological Properties
Globularity: 0.0165292	Sterimol/B1: 2.95484	Sterimol/B2: 3.36829	Sterimol/B3: 3.77478
Sterimol/B4: 9.45293	Sterimol/L: 18.7386

Surface and Volume Properties
Accessible surface: 656.646	Positive charged surface: 430.921	Negative charged surface: 225.725	Volume: 365.875
Hydrophobic surface: 533.455	Hydrophilic surface: 123.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.