MMsINC Database Search


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MMsINC code: MMs02889360

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1cc/2c(cc1C)-c1c(cccc1)\C\2=N/c1ccccc1C

InChI:

InChI=1/C20H16N2/c1-13-7-3-6-10-19(13)22-20-16-9-5-4-8-15(16)17-11-14(2)21-12-18(17)20/h3-12H,1-2H3/b22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.665 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.37292	SlogP: 4.84794	Reactive groups: 0

Topological Properties
Globularity: 0.0780788	Sterimol/B1: 2.11069	Sterimol/B2: 2.41071	Sterimol/B3: 5.18376
Sterimol/B4: 8.54955	Sterimol/L: 15.0017

Surface and Volume Properties
Accessible surface: 521.305	Positive charged surface: 317.941	Negative charged surface: 192.664	Volume: 291.875
Hydrophobic surface: 501.989	Hydrophilic surface: 19.316

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.