MMsINC Database Search


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MMsINC code: MMs01879896

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCCc2c3c([nH]c2)cccc3)C1=O

InChI:

InChI=1/C23H22N2O4/c1-14-17-7-6-16(26)12-21(17)29-23(28)18(14)8-9-22(27)24-11-10-15-13-25-20-5-3-2-4-19(15)20/h2-7,12-13,25-26H,8-11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4821 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.80472	SlogP: 3.70507	Reactive groups: 0

Topological Properties
Globularity: 0.0220829	Sterimol/B1: 2.76103	Sterimol/B2: 3.22313	Sterimol/B3: 3.98529
Sterimol/B4: 6.50512	Sterimol/L: 22.0042

Surface and Volume Properties
Accessible surface: 679.627	Positive charged surface: 402.745	Negative charged surface: 272.675	Volume: 371.75
Hydrophobic surface: 478.912	Hydrophilic surface: 200.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.