MMsINC Database Search


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MMsINC code: MMs00539198

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(C(=O)NCC=C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-2-12-20-19(23)18(22)16-14-10-6-7-11-15(14)21-17(16)13-8-4-3-5-9-13/h2-11,21H,1,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9759 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.04367	SlogP: 3.3198	Reactive groups: 0

Topological Properties
Globularity: 0.0904082	Sterimol/B1: 2.95103	Sterimol/B2: 3.69388	Sterimol/B3: 4.10489
Sterimol/B4: 9.29937	Sterimol/L: 15.1385

Surface and Volume Properties
Accessible surface: 563.343	Positive charged surface: 304.384	Negative charged surface: 254.962	Volume: 299.125
Hydrophobic surface: 423.733	Hydrophilic surface: 139.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.