MMsINC Database Search


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MMsINC code: MMs00860184

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(C)C)c1ccc(Nc2cc(nc3c2cc(cc3)C(OCC)=O)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-5-26-22(25)16-6-11-20-19(13-16)21(12-15(4)23-20)24-17-7-9-18(10-8-17)27-14(2)3/h6-14H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.912 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.32087	SlogP: 5.25072	Reactive groups: 0

Topological Properties
Globularity: 0.0255971	Sterimol/B1: 2.41888	Sterimol/B2: 3.33098	Sterimol/B3: 3.47382
Sterimol/B4: 8.99821	Sterimol/L: 20.2812

Surface and Volume Properties
Accessible surface: 682.79	Positive charged surface: 441.446	Negative charged surface: 236.094	Volume: 362.875
Hydrophobic surface: 544.873	Hydrophilic surface: 137.917

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.