MMsINC Database Search


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MMsINC code: MMs00405590

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

o1cccc1C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H26N2O4/c1-24(2,3)25-22(27)21(17-9-6-5-7-10-17)26(23(28)20-11-8-16-30-20)18-12-14-19(29-4)15-13-18/h5-16,21H,1-4H3,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.186 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.97293	SlogP: 4.6865	Reactive groups: 0

Topological Properties
Globularity: 0.441982	Sterimol/B1: 3.46004	Sterimol/B2: 3.66948	Sterimol/B3: 7.54329
Sterimol/B4: 9.35892	Sterimol/L: 15.5029

Surface and Volume Properties
Accessible surface: 665.449	Positive charged surface: 412.206	Negative charged surface: 253.243	Volume: 395
Hydrophobic surface: 571.546	Hydrophilic surface: 93.903

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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Ions/Tautomers related molecules: no related molecules available.