MMsINC Database Search


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MMsINC code: MMs00204322

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C18H14N2O/c21-18(16-7-4-12-19-13-16)20-17-10-8-15(9-11-17)14-5-2-1-3-6-14/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0126 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.52311	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.00869724	Sterimol/B1: 2.56972	Sterimol/B2: 2.6202	Sterimol/B3: 3.53966
Sterimol/B4: 4.46677	Sterimol/L: 18.4161

Surface and Volume Properties
Accessible surface: 524.027	Positive charged surface: 292.206	Negative charged surface: 221.007	Volume: 273.625
Hydrophobic surface: 469.87	Hydrophilic surface: 54.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.