MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00597534

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C22H19NO3/c1-26-22(25)18-12-14-19(15-13-18)23-21(24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.024 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.44053	SlogP: 4.2438	Reactive groups: 0

Topological Properties
Globularity: 0.0766274	Sterimol/B1: 3.73306	Sterimol/B2: 4.14093	Sterimol/B3: 5.21606
Sterimol/B4: 6.2532	Sterimol/L: 16.7393

Surface and Volume Properties
Accessible surface: 620.958	Positive charged surface: 377.037	Negative charged surface: 243.92	Volume: 341.625
Hydrophobic surface: 551.609	Hydrophilic surface: 69.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.