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MMsINC code: MMs01542142

Type: Neutral
Formula: C₁₉H₁₇N₂O₃+

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)C(C(=[NH2+])C)C#N

InChI:

InChI=1/C19H16N2O3/c1-13(21)17(11-20)18(22)12-24-19(23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17,21H,12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6606 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -5.17327	SlogP: 1.43928	Reactive groups: 1

Topological Properties
Globularity: 0.0280924	Sterimol/B1: 2.67241	Sterimol/B2: 3.48789	Sterimol/B3: 4.98091
Sterimol/B4: 5.42721	Sterimol/L: 19.7252

Surface and Volume Properties
Accessible surface: 603.027	Positive charged surface: 338.347	Negative charged surface: 260.404	Volume: 317.25
Hydrophobic surface: 422.39	Hydrophilic surface: 180.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01542143
ENAMINE-ZINC04485780