MMsINC Database Search


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MMsINC code: MMs00119902

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O2/c1-19-14-8-7-11(9-15(14)20-2)10-16-17-12-5-3-4-6-13(12)18-16/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3529 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.54009	SlogP: 3.17087	Reactive groups: 0

Topological Properties
Globularity: 0.126562	Sterimol/B1: 2.30694	Sterimol/B2: 2.58569	Sterimol/B3: 5.26193
Sterimol/B4: 7.2327	Sterimol/L: 15.0287

Surface and Volume Properties
Accessible surface: 523.714	Positive charged surface: 378.298	Negative charged surface: 145.416	Volume: 264.375
Hydrophobic surface: 469.036	Hydrophilic surface: 54.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.