MMsINC Database Search


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

MMsINC code: MMs02006854

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCCc1cc2c(nc1O)c(ccc2C)C

InChI:

InChI=1/C22H24N2O3/c1-4-27-19-8-6-5-7-17(19)22(26)23-12-11-16-13-18-14(2)9-10-15(3)20(18)24-21(16)25/h5-10,13H,4,11-12H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.911 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.91021	SlogP: 3.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0853596	Sterimol/B1: 2.01929	Sterimol/B2: 3.7892	Sterimol/B3: 5.83846
Sterimol/B4: 8.52837	Sterimol/L: 18.2024

Surface and Volume Properties
Accessible surface: 668.564	Positive charged surface: 426.413	Negative charged surface: 236.744	Volume: 364.125
Hydrophobic surface: 544.057	Hydrophilic surface: 124.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.