MMsINC Database Search


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MMsINC code: MMs01741225

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C16H14N2O/c1-11(19)17-14-7-4-6-12(9-14)16-10-13-5-2-3-8-15(13)18-16/h2-10,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9606 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.27941	SlogP: 3.7933	Reactive groups: 0

Topological Properties
Globularity: 0.007752	Sterimol/B1: 2.3454	Sterimol/B2: 2.60352	Sterimol/B3: 2.78688
Sterimol/B4: 6.70695	Sterimol/L: 16.5357

Surface and Volume Properties
Accessible surface: 488.736	Positive charged surface: 268.844	Negative charged surface: 214.859	Volume: 249.75
Hydrophobic surface: 415.13	Hydrophilic surface: 73.606

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