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MMsINC code: MMs03157800

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C/C(=O)Nc1ccccc1C(C)C)\C

InChI:

InChI=1/C20H23N3O3/c1-13(2)15-8-4-6-10-17(15)21-19(25)12-14(3)22-23-20(26)16-9-5-7-11-18(16)24/h4-13,22,24H,1-3H3,(H,21,25)(H,23,26)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.918 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.63242	SlogP: 3.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0352453	Sterimol/B1: 2.51885	Sterimol/B2: 4.41685	Sterimol/B3: 4.54831
Sterimol/B4: 6.39426	Sterimol/L: 18.8429

Surface and Volume Properties
Accessible surface: 639.191	Positive charged surface: 383.002	Negative charged surface: 256.189	Volume: 348.375
Hydrophobic surface: 488.354	Hydrophilic surface: 150.837

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03157801
PUBCHEM-ZINC04691235