MMsINC Database Search


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MMsINC code: MMs01985245

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C22H16N2/c1-2-6-19-15(5-1)11-16-12-18(9-10-20(16)19)23-13-17-14-24-22-8-4-3-7-21(17)22/h1-10,12-14,24H,11H2/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6994 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.49678	SlogP: 5.48967	Reactive groups: 0

Topological Properties
Globularity: 0.0214737	Sterimol/B1: 3.01935	Sterimol/B2: 3.101	Sterimol/B3: 4.12809
Sterimol/B4: 5.05711	Sterimol/L: 18.6269

Surface and Volume Properties
Accessible surface: 579.8	Positive charged surface: 318.686	Negative charged surface: 244.44	Volume: 311.25
Hydrophobic surface: 514.412	Hydrophilic surface: 65.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.