MMsINC Database Search


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MMsINC code: MMs01172752

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O4/c1-17(28)20-10-11-23-22(13-20)27(24(29)16-31-23)15-19-8-5-9-21(12-19)25(30)26-14-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.102 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.6744	SlogP: 4.2776	Reactive groups: 0

Topological Properties
Globularity: 0.090752	Sterimol/B1: 2.21458	Sterimol/B2: 3.39031	Sterimol/B3: 4.96047
Sterimol/B4: 10.3689	Sterimol/L: 17.728

Surface and Volume Properties
Accessible surface: 699.484	Positive charged surface: 409.712	Negative charged surface: 289.772	Volume: 397.75
Hydrophobic surface: 568.131	Hydrophilic surface: 131.353

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.