MMsINC Database Search


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MMsINC code: MMs00113517

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(CC)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-2-21-18-19-16(14-9-5-3-6-10-14)13-17(20-18)15-11-7-4-8-12-15/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5054 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -6.05743	SlogP: 4.2093	Reactive groups: 0

Topological Properties
Globularity: 0.00779315	Sterimol/B1: 1.969	Sterimol/B2: 2.37502	Sterimol/B3: 2.37552
Sterimol/B4: 11.1885	Sterimol/L: 14.8218

Surface and Volume Properties
Accessible surface: 542.52	Positive charged surface: 300.552	Negative charged surface: 230.897	Volume: 281.75
Hydrophobic surface: 471.636	Hydrophilic surface: 70.884

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.