MMsINC Database Search


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MMsINC code: MMs00882472

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c(nc1-c1ccccc1)-c1cc(O)c(O)cc1

InChI:

InChI=1/C23H20N2O4/c1-28-19-11-9-15(13-20(19)29-2)22-21(14-6-4-3-5-7-14)24-23(25-22)16-8-10-17(26)18(27)12-16/h3-13,26-27H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.358 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.84198	SlogP: 4.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0667716	Sterimol/B1: 2.49911	Sterimol/B2: 5.25529	Sterimol/B3: 5.41555
Sterimol/B4: 8.24728	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 664.116	Positive charged surface: 454.995	Negative charged surface: 209.121	Volume: 368.125
Hydrophobic surface: 530.01	Hydrophilic surface: 134.106

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.