MMsINC Database Search


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MMsINC code: MMs03322303

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

Oc1ccccc1\C=N\N=C\c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C22H16N2O/c25-22-12-6-3-9-18(22)14-23-24-15-21-19-10-4-1-7-16(19)13-17-8-2-5-11-20(17)21/h1-15,25H/b23-14+,24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.221 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.88671	SlogP: 5.1516	Reactive groups: 0

Topological Properties
Globularity: 0.00107513	Sterimol/B1: 2.21123	Sterimol/B2: 2.2371	Sterimol/B3: 2.54567
Sterimol/B4: 9.82734	Sterimol/L: 17.0695

Surface and Volume Properties
Accessible surface: 584.325	Positive charged surface: 318.331	Negative charged surface: 243.852	Volume: 323.25
Hydrophobic surface: 507.313	Hydrophilic surface: 77.012

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