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MMsINC code: MMs01126524

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1cccc1CN(CCc1ccccc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C22H24N2O3/c1-2-26-21-13-7-6-12-20(21)23-22(25)24(17-19-11-8-16-27-19)15-14-18-9-4-3-5-10-18/h3-13,16H,2,14-15,17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9981 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.04863	SlogP: 5.22147	Reactive groups: 0

Topological Properties
Globularity: 0.141444	Sterimol/B1: 2.2455	Sterimol/B2: 5.46226	Sterimol/B3: 6.05246
Sterimol/B4: 7.32201	Sterimol/L: 17.321

Surface and Volume Properties
Accessible surface: 679.735	Positive charged surface: 406.776	Negative charged surface: 272.959	Volume: 366.625
Hydrophobic surface: 621.417	Hydrophilic surface: 58.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.