MMsINC Database Search


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MMsINC code: MMs00970770

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1ccc(N2Cc3c(c(ccc3)C(=O)Nc3ccc(OC)cc3)C2=O)cc1

InChI:

InChI=1/C23H20N2O4/c1-28-18-10-6-16(7-11-18)24-22(26)20-5-3-4-15-14-25(23(27)21(15)20)17-8-12-19(29-2)13-9-17/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.04 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.44203	SlogP: 4.3829	Reactive groups: 0

Topological Properties
Globularity: 0.013317	Sterimol/B1: 2.17763	Sterimol/B2: 2.5406	Sterimol/B3: 3.40106
Sterimol/B4: 10.758	Sterimol/L: 18.9308

Surface and Volume Properties
Accessible surface: 658.135	Positive charged surface: 442.866	Negative charged surface: 215.27	Volume: 367.375
Hydrophobic surface: 583.796	Hydrophilic surface: 74.339

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.