MMsINC Database Search


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

MMsINC code: MMs00980050

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H26N2O3/c1-3-27-21-13-11-19(12-14-21)22-15-20(25-28-22)5-4-6-23(26)24-16-18-9-7-17(2)8-10-18/h7-15H,3-6,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3296 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.49003	SlogP: 4.95419	Reactive groups: 0

Topological Properties
Globularity: 0.0167508	Sterimol/B1: 2.70793	Sterimol/B2: 3.22284	Sterimol/B3: 4.09535
Sterimol/B4: 5.70656	Sterimol/L: 26.0075

Surface and Volume Properties
Accessible surface: 742.196	Positive charged surface: 480.447	Negative charged surface: 261.749	Volume: 384.125
Hydrophobic surface: 637.866	Hydrophilic surface: 104.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.