MMsINC Database Search


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MMsINC code: MMs00283199

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H16N2O2/c21-11-10-19-18(22)15-12-17(13-6-2-1-3-7-13)20-16-9-5-4-8-14(15)16/h1-9,12,21H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6166 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.31219	SlogP: 2.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0127901	Sterimol/B1: 2.58975	Sterimol/B2: 2.71652	Sterimol/B3: 2.76879
Sterimol/B4: 10.37	Sterimol/L: 14.2441

Surface and Volume Properties
Accessible surface: 547.319	Positive charged surface: 320.873	Negative charged surface: 215.375	Volume: 286.375
Hydrophobic surface: 443.838	Hydrophilic surface: 103.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.