MMsINC Database Search


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

MMsINC code: MMs00804040

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C)c2ccccc2)cc1

InChI:

InChI=1/C23H22N2O3/c1-16-8-10-18(11-9-16)22(26)25-21(17-6-4-3-5-7-17)23(27)24-19-12-14-20(28-2)15-13-19/h3-15,21H,1-2H3,(H,24,27)(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.519 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.81964	SlogP: 4.20892	Reactive groups: 0

Topological Properties
Globularity: 0.0588227	Sterimol/B1: 2.54503	Sterimol/B2: 3.73005	Sterimol/B3: 4.29781
Sterimol/B4: 10.0718	Sterimol/L: 18.5244

Surface and Volume Properties
Accessible surface: 679.643	Positive charged surface: 406.684	Negative charged surface: 272.958	Volume: 368.5
Hydrophobic surface: 609.329	Hydrophilic surface: 70.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.