MMsINC Database Search


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MMsINC code: MMs00777910

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C22H16N2O/c1-3-9-17(10-4-1)15-16-21-23-20-14-8-7-13-19(20)22(24-21)25-18-11-5-2-6-12-18/h1-16H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6394 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.30749	SlogP: 5.5925	Reactive groups: 0

Topological Properties
Globularity: 0.0414292	Sterimol/B1: 3.35149	Sterimol/B2: 3.74699	Sterimol/B3: 4.08877
Sterimol/B4: 8.20677	Sterimol/L: 16.4602

Surface and Volume Properties
Accessible surface: 592.007	Positive charged surface: 319.909	Negative charged surface: 266.696	Volume: 327.875
Hydrophobic surface: 556.592	Hydrophilic surface: 35.415

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.