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MMsINC code: MMs00536029

Type: Tautomer
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)N\N=C/c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3/c1-3-28-22-14-8-19(9-15-22)16-25-26-24(27)21-10-6-20(7-11-21)17-29-23-12-4-18(2)5-13-23/h4-16H,3,17H2,1-2H3,(H,26,27)/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.669 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -6.20794	SlogP: 5.00302	Reactive groups: 0

Topological Properties
Globularity: 0.0273918	Sterimol/B1: 1.99527	Sterimol/B2: 3.2852	Sterimol/B3: 3.78346
Sterimol/B4: 11.3	Sterimol/L: 19.5363

Surface and Volume Properties
Accessible surface: 733.908	Positive charged surface: 444.244	Negative charged surface: 289.664	Volume: 390.625
Hydrophobic surface: 609.752	Hydrophilic surface: 124.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00536028
CHEMBLOCK-ZINC03089133