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MMsINC code: MMs01661592

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)NCC=C)c1ccccc1CNc1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O3/c1-3-13-21-20(23)15-25-19-8-6-5-7-16(19)14-22-17-9-11-18(12-10-17)24-4-2/h3,5-12,22H,1,4,13-15H2,2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.041 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.04601	SlogP: 3.6448	Reactive groups: 0

Topological Properties
Globularity: 0.053263	Sterimol/B1: 2.56068	Sterimol/B2: 4.62606	Sterimol/B3: 4.65647
Sterimol/B4: 10.0734	Sterimol/L: 17.753

Surface and Volume Properties
Accessible surface: 677.739	Positive charged surface: 439.894	Negative charged surface: 237.844	Volume: 348.375
Hydrophobic surface: 520.838	Hydrophilic surface: 156.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.