MMsINC Database Search


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MMsINC code: MMs00141084

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H16N2O2/c22-19(21-11-10-14-6-4-5-9-16(14)13-21)17-12-18(23-20-17)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.121 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.57124	SlogP: 3.80647	Reactive groups: 0

Topological Properties
Globularity: 0.0370393	Sterimol/B1: 2.64899	Sterimol/B2: 4.10199	Sterimol/B3: 4.56283
Sterimol/B4: 5.32388	Sterimol/L: 16.9613

Surface and Volume Properties
Accessible surface: 550.383	Positive charged surface: 314.525	Negative charged surface: 235.858	Volume: 293.875
Hydrophobic surface: 492.736	Hydrophilic surface: 57.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.