MMsINC Database Search


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MMsINC code: MMs02248865

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2c(nc(C(=C)c3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C22H16N2/c1-16(17-10-4-2-5-11-17)21-22(18-12-6-3-7-13-18)24-20-15-9-8-14-19(20)23-21/h2-15H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.842 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -5.47946	SlogP: 5.17559	Reactive groups: 0

Topological Properties
Globularity: 0.0883893	Sterimol/B1: 2.097	Sterimol/B2: 4.87464	Sterimol/B3: 6.63187
Sterimol/B4: 6.78135	Sterimol/L: 13.4659

Surface and Volume Properties
Accessible surface: 553.733	Positive charged surface: 296.021	Negative charged surface: 255.267	Volume: 314.875
Hydrophobic surface: 500.715	Hydrophilic surface: 53.018

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.