MMsINC Database Search


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MMsINC code: MMs00084794

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCc1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C16H16N2O/c1-12(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-16(18)11-19/h2-10,12,19H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.929 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.39654	SlogP: 3.4998	Reactive groups: 0

Topological Properties
Globularity: 0.209367	Sterimol/B1: 2.16543	Sterimol/B2: 2.2957	Sterimol/B3: 5.89763
Sterimol/B4: 6.68312	Sterimol/L: 13.3917

Surface and Volume Properties
Accessible surface: 468.129	Positive charged surface: 282.645	Negative charged surface: 185.484	Volume: 253.5
Hydrophobic surface: 369.177	Hydrophilic surface: 98.952

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.