MMsINC Database Search


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MMsINC code: MMs00627027

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(N1CCc2c1cccc2)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O3/c1-12(13-6-8-15(9-7-13)19(21)22)17(20)18-11-10-14-4-2-3-5-16(14)18/h2-9,12H,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7686 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.48622	SlogP: 3.28757	Reactive groups: 0

Topological Properties
Globularity: 0.099848	Sterimol/B1: 2.12084	Sterimol/B2: 2.43441	Sterimol/B3: 5.71685
Sterimol/B4: 6.51971	Sterimol/L: 15.7652

Surface and Volume Properties
Accessible surface: 522.695	Positive charged surface: 276.327	Negative charged surface: 246.368	Volume: 278.625
Hydrophobic surface: 406.743	Hydrophilic surface: 115.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.