MMsINC Database Search


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

MMsINC code: MMs00800116

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)Cc2ccccc2)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-16-8-9-19(14-17(16)2)23(27)25-21-12-10-20(11-13-21)24-22(26)15-18-6-4-3-5-7-18/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)=119.318 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.33417	SlogP: 4.73691	Reactive groups: 0

Topological Properties
Globularity: 0.0466918	Sterimol/B1: 2.63805	Sterimol/B2: 3.40572	Sterimol/B3: 4.61847
Sterimol/B4: 5.97314	Sterimol/L: 20.6143

Surface and Volume Properties
Accessible surface: 661.453	Positive charged surface: 391.625	Negative charged surface: 269.828	Volume: 360.5
Hydrophobic surface: 587.36	Hydrophilic surface: 74.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.