MMsINC Database Search


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MMsINC code: MMs02754936

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(-n2c(C)c(cc2C)\C=C\2/C(C(OC)=O)=C(NC/2=O)C)cc1

InChI:

InChI=1/C22H24N2O4/c1-6-28-18-9-7-17(8-10-18)24-13(2)11-16(15(24)4)12-19-20(22(26)27-5)14(3)23-21(19)25/h7-12H,6H2,1-5H3,(H,23,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.912 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.35721	SlogP: 3.45304	Reactive groups: 0

Topological Properties
Globularity: 0.0868937	Sterimol/B1: 2.93918	Sterimol/B2: 5.1486	Sterimol/B3: 5.30707
Sterimol/B4: 5.42606	Sterimol/L: 18.6169

Surface and Volume Properties
Accessible surface: 637.416	Positive charged surface: 417.186	Negative charged surface: 220.23	Volume: 369.75
Hydrophobic surface: 503.602	Hydrophilic surface: 133.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.