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MMsINC code: MMs00498468

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)=76.6922 kcal/mol

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

Topological Properties
Globularity: 0.114603	Sterimol/B1: 2.14192	Sterimol/B2: 3.32672	Sterimol/B3: 4.62649
Sterimol/B4: 8.06289	Sterimol/L: 15.3347

Surface and Volume Properties
Accessible surface: 580.537	Positive charged surface: 367.283	Negative charged surface: 208.671	Volume: 332.125
Hydrophobic surface: 461.067	Hydrophilic surface: 119.47

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