MMsINC Database Search


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MMsINC code: MMs00226650

Type: Neutral
Formula: C₂₂H₁₄N₂

SMILES:

n1c-2c(cc3c1cccc3)/C(=N/c1ccccc1)/c1c-2cccc1

InChI:

InChI=1/C22H14N2/c1-2-9-16(10-3-1)23-21-17-11-5-6-12-18(17)22-19(21)14-15-8-4-7-13-20(15)24-22/h1-14H/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.769 kcal/mol

Physical Properties
Molecular Weight: 306.368 g/mol	logS: -6.71454	SlogP: 5.3843	Reactive groups: 0

Topological Properties
Globularity: 0.040122	Sterimol/B1: 3.10812	Sterimol/B2: 3.45301	Sterimol/B3: 3.66371
Sterimol/B4: 7.53683	Sterimol/L: 16.3484

Surface and Volume Properties
Accessible surface: 548.301	Positive charged surface: 298.472	Negative charged surface: 239.414	Volume: 302.25
Hydrophobic surface: 509.175	Hydrophilic surface: 39.126

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: 0

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Ions/Tautomers related molecules: no related molecules available.