MMsINC Database Search


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

MMsINC code: MMs01428981

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C23H22N2O3/c26-22(24-16-15-18-9-3-1-4-10-18)17-28-21-14-8-7-13-20(21)23(27)25-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.193 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.40719	SlogP: 3.67657	Reactive groups: 0

Topological Properties
Globularity: 0.0283802	Sterimol/B1: 3.61616	Sterimol/B2: 3.62843	Sterimol/B3: 4.9442
Sterimol/B4: 9.01988	Sterimol/L: 18.9773

Surface and Volume Properties
Accessible surface: 697.642	Positive charged surface: 413.44	Negative charged surface: 284.202	Volume: 372.25
Hydrophobic surface: 616.921	Hydrophilic surface: 80.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.