MMsINC Database Search


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MMsINC code: MMs03449297

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

OC(c1cc(nc2c1cccc2)C)c1ncccc1

InChI:

InChI=1/C16H14N2O/c1-11-10-13(12-6-2-3-7-14(12)18-11)16(19)15-8-4-5-9-17-15/h2-10,16,19H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3987 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -2.72051	SlogP: 3.11542	Reactive groups: 0

Topological Properties
Globularity: 0.176735	Sterimol/B1: 2.29703	Sterimol/B2: 3.21477	Sterimol/B3: 4.47139
Sterimol/B4: 8.42815	Sterimol/L: 11.5424

Surface and Volume Properties
Accessible surface: 472.11	Positive charged surface: 287.98	Negative charged surface: 179.387	Volume: 249.875
Hydrophobic surface: 412.375	Hydrophilic surface: 59.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.