MMsINC Database Search


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MMsINC code: MMs00363195

Type: Neutral
Formula: C₁₉H₁₇N₂O₃+

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C\c1[n+](c2c(cc1)cccc2)CC

InChI:

InChI=1/C19H16N2O3/c1-2-20-16(9-7-14-5-3-4-6-18(14)20)10-8-15-13-17(21(23)24)11-12-19(15)22/h3-13H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.245 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.99873	SlogP: 4.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0254615	Sterimol/B1: 2.02854	Sterimol/B2: 2.67033	Sterimol/B3: 3.89569
Sterimol/B4: 7.11414	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 559.303	Positive charged surface: 279.712	Negative charged surface: 274.504	Volume: 304.25
Hydrophobic surface: 392.823	Hydrophilic surface: 166.48

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