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ENAMINE-ZINC03245852

MMsINC code: MMs01327588

Type: Tautomer
Formula: C₂₀H₂₂N₄O₄

SMILES:

OC(=O)c1ccc(NN\C(\C(=N\Nc2ccc(cc2)C(O)=O)\CC)=C/C)cc1

InChI:

InChI=1/C20H22N4O4/c1-3-17(23-21-15-9-5-13(6-10-15)19(25)26)18(4-2)24-22-16-11-7-14(8-12-16)20(27)28/h3,5-12,21-23H,4H2,1-2H3,(H,25,26)(H,27,28)/b17-3+,24-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.958 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -3.37099	SlogP: 3.7814	Reactive groups: 0

Topological Properties
Globularity: 0.130151	Sterimol/B1: 2.06836	Sterimol/B2: 2.60332	Sterimol/B3: 7.37794
Sterimol/B4: 8.4709	Sterimol/L: 19.3704

Surface and Volume Properties
Accessible surface: 684.924	Positive charged surface: 394.702	Negative charged surface: 290.222	Volume: 361.125
Hydrophobic surface: 440.598	Hydrophilic surface: 244.326

Pharmacophoric Properties
Hydrogen bond donors: 7	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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Parent related molecule:

MMs01327587
ENAMINE-ZINC03245852