MMsINC Database Search


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MMsINC code: MMs03453381

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1cc(\N=C\c2ccc(cc2)-c2ccccc2)cc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.592 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.32454	SlogP: 5.6524	Reactive groups: 0

Topological Properties
Globularity: 0.0119703	Sterimol/B1: 2.74522	Sterimol/B2: 3.01517	Sterimol/B3: 3.45529
Sterimol/B4: 4.58707	Sterimol/L: 20.5896

Surface and Volume Properties
Accessible surface: 587.393	Positive charged surface: 311.151	Negative charged surface: 260.487	Volume: 316
Hydrophobic surface: 550.873	Hydrophilic surface: 36.52

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.