MMsINC Database Search


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MMsINC code: MMs00188545

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OCC)cc3)cc1)cc(cc2)C

InChI:

InChI=1/C23H20N2O3/c1-3-27-19-11-7-16(8-12-19)22(26)24-18-9-5-17(6-10-18)23-25-20-14-15(2)4-13-21(20)28-23/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.762 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.52205	SlogP: 5.45422	Reactive groups: 0

Topological Properties
Globularity: 0.00750775	Sterimol/B1: 2.47276	Sterimol/B2: 3.3061	Sterimol/B3: 3.89304
Sterimol/B4: 4.43014	Sterimol/L: 24.0195

Surface and Volume Properties
Accessible surface: 689.435	Positive charged surface: 413.773	Negative charged surface: 275.663	Volume: 362.625
Hydrophobic surface: 581.182	Hydrophilic surface: 108.253

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.