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MMsINC code: MMs01605337

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CCCC(=O)Nc1cc2[nH]ncc2cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H21N3O3/c1-2-24-16-7-9-17(10-8-16)25-11-3-4-19(23)21-15-6-5-14-13-20-22-18(14)12-15/h5-10,12-13H,2-4,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7746 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.17569	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0105601	Sterimol/B1: 2.43504	Sterimol/B2: 3.15726	Sterimol/B3: 3.46737
Sterimol/B4: 5.3434	Sterimol/L: 22.6899

Surface and Volume Properties
Accessible surface: 653.75	Positive charged surface: 439.454	Negative charged surface: 209.557	Volume: 329.875
Hydrophobic surface: 513.031	Hydrophilic surface: 140.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.