MMsINC Database Search


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

MMsINC code: MMs01179105

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)c1ccccc1C

InChI:

InChI=1/C23H22N2O3/c1-17-6-2-3-8-20(17)25(16-18-7-4-11-24-15-18)23(26)19-9-10-21-22(14-19)28-13-5-12-27-21/h2-4,6-11,14-15H,5,12-13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.131 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.37048	SlogP: 4.66472	Reactive groups: 0

Topological Properties
Globularity: 0.119945	Sterimol/B1: 2.54825	Sterimol/B2: 5.58264	Sterimol/B3: 5.82596
Sterimol/B4: 6.14755	Sterimol/L: 15.678

Surface and Volume Properties
Accessible surface: 596.393	Positive charged surface: 423.888	Negative charged surface: 172.505	Volume: 366.125
Hydrophobic surface: 531.217	Hydrophilic surface: 65.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.