MMsINC Database Search


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

MMsINC code: MMs00670861

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C23H22N2O3/c1-16-11-17(2)13-21(12-16)28-15-22(26)24-19-9-6-10-20(14-19)25-23(27)18-7-4-3-5-8-18/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.233 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.34952	SlogP: 4.57324	Reactive groups: 0

Topological Properties
Globularity: 0.0273386	Sterimol/B1: 2.3275	Sterimol/B2: 2.37855	Sterimol/B3: 5.27039
Sterimol/B4: 9.05943	Sterimol/L: 21.4297

Surface and Volume Properties
Accessible surface: 698.105	Positive charged surface: 410.091	Negative charged surface: 288.015	Volume: 369.25
Hydrophobic surface: 606.67	Hydrophilic surface: 91.435

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.