MMsINC Database Search


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MMsINC code: MMs02186722

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

o1c(ccc1\C=N\NC(=O)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O2/c1-14-7-9-15(10-8-14)18-12-11-17(23-18)13-20-21-19(22)16-5-3-2-4-6-16/h2-13H,1H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4408 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -6.15882	SlogP: 4.01892	Reactive groups: 0

Topological Properties
Globularity: 0.00147534	Sterimol/B1: 2.1037	Sterimol/B2: 2.42164	Sterimol/B3: 2.51216
Sterimol/B4: 7.57198	Sterimol/L: 19.9996

Surface and Volume Properties
Accessible surface: 600.994	Positive charged surface: 330.077	Negative charged surface: 270.917	Volume: 303.25
Hydrophobic surface: 514.137	Hydrophilic surface: 86.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.