MMsINC Database Search


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MMsINC code: MMs01815558

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3ccc(cc3)C(C)(C)C)cc1)cccc2

InChI:

InChI=1/C25H24N2O3/c1-25(2,3)18-10-14-20(15-11-18)29-16-23(28)26-19-12-8-17(9-13-19)24-27-21-6-4-5-7-22(21)30-24/h4-15H,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.765 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.76694	SlogP: 5.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0118488	Sterimol/B1: 2.47504	Sterimol/B2: 3.09701	Sterimol/B3: 4.48401
Sterimol/B4: 5.75274	Sterimol/L: 24.4275

Surface and Volume Properties
Accessible surface: 722.719	Positive charged surface: 435.388	Negative charged surface: 287.331	Volume: 397.75
Hydrophobic surface: 580.534	Hydrophilic surface: 142.185

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

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Ions/Tautomers related molecules: no related molecules available.