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MMsINC code: MMs00498465

Type: Tautomer
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C1CCC\C(=N/CCc2c3c([nH]c2C)cccc3)\C1C(=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/h4-5,7-8,20,22H,3,6,9-12H2,1-2H3/b21-17+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0547 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.19208	SlogP: 3.80809	Reactive groups: 1

Topological Properties
Globularity: 0.176155	Sterimol/B1: 2.21604	Sterimol/B2: 4.0347	Sterimol/B3: 6.50317
Sterimol/B4: 7.56701	Sterimol/L: 15.2754

Surface and Volume Properties
Accessible surface: 599.584	Positive charged surface: 385.139	Negative charged surface: 210.101	Volume: 330.375
Hydrophobic surface: 485.957	Hydrophilic surface: 113.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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