MMsINC Database Search


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MMsINC code: MMs01948844

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C1N=C/2N(CC\C\2=C\c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H14N2O/c21-18-15-8-4-5-9-16(15)20-11-10-14(17(20)19-18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1396 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.39953	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.044558	Sterimol/B1: 2.93089	Sterimol/B2: 2.99957	Sterimol/B3: 3.06296
Sterimol/B4: 7.01611	Sterimol/L: 14.2924

Surface and Volume Properties
Accessible surface: 481.791	Positive charged surface: 292.893	Negative charged surface: 188.898	Volume: 269.875
Hydrophobic surface: 429.708	Hydrophilic surface: 52.083

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.