MMsINC Database Search


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MMsINC code: MMs02819524

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1cccc1C(O)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C16H16N2O2/c1-12-17-10-14(16(19)15-8-5-9-20-15)18(12)11-13-6-3-2-4-7-13/h2-10,16,19H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0107 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.08671	SlogP: 3.27642	Reactive groups: 0

Topological Properties
Globularity: 0.170175	Sterimol/B1: 2.53362	Sterimol/B2: 3.48367	Sterimol/B3: 4.43012
Sterimol/B4: 8.10383	Sterimol/L: 14.1383

Surface and Volume Properties
Accessible surface: 491.873	Positive charged surface: 270.332	Negative charged surface: 221.54	Volume: 266.75
Hydrophobic surface: 417.631	Hydrophilic surface: 74.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.