MMsINC Database Search


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MMsINC code: MMs00082967

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O2/c19-13(11-20-14-6-2-1-3-7-14)10-18-12-17-15-8-4-5-9-16(15)18/h1-9,12-13,19H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6125 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.34077	SlogP: 2.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0620616	Sterimol/B1: 3.40482	Sterimol/B2: 4.0782	Sterimol/B3: 4.0803
Sterimol/B4: 5.2477	Sterimol/L: 16.6322

Surface and Volume Properties
Accessible surface: 524.435	Positive charged surface: 316.364	Negative charged surface: 208.072	Volume: 266
Hydrophobic surface: 451.806	Hydrophilic surface: 72.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.