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MMsINC code: MMs00498469

Type: Tautomer
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C/1CCC\C(=N/CCc2c3c([nH]c2C)cccc3)\C\1=C(\O)/CC

InChI:

InChI=1/C20H24N2O2/c1-3-18(23)20-17(9-6-10-19(20)24)21-12-11-14-13(2)22-16-8-5-4-7-15(14)16/h4-5,7-8,22-23H,3,6,9-12H2,1-2H3/b20-18+,21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2129 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.29374	SlogP: 4.43489	Reactive groups: 1

Topological Properties
Globularity: 0.121516	Sterimol/B1: 2.36104	Sterimol/B2: 4.78948	Sterimol/B3: 5.32981
Sterimol/B4: 6.43175	Sterimol/L: 16.2629

Surface and Volume Properties
Accessible surface: 593.12	Positive charged surface: 370.676	Negative charged surface: 217.412	Volume: 332.375
Hydrophobic surface: 479.002	Hydrophilic surface: 114.118

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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Parent related molecule:

MMs00498464
CHEMBLOCK-ZINC00106610