MMsINC Database Search


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

MMsINC code: MMs00590053

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C21H19NO3/c23-21(16-25-19-9-5-2-6-10-19)22-18-11-13-20(14-12-18)24-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.082 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.24997	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.0187327	Sterimol/B1: 3.25101	Sterimol/B2: 3.31158	Sterimol/B3: 3.59734
Sterimol/B4: 4.76239	Sterimol/L: 22.5866

Surface and Volume Properties
Accessible surface: 644.559	Positive charged surface: 369.598	Negative charged surface: 274.961	Volume: 330.25
Hydrophobic surface: 579.955	Hydrophilic surface: 64.604

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.