MMsINC Database Search


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MMsINC code: MMs01239885

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)C(=C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N2/c1-12(15-10-19-17-8-4-2-6-13(15)17)16-11-20-18-9-5-3-7-14(16)18/h2-11,19-20H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0525 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.52541	SlogP: 4.52799	Reactive groups: 0

Topological Properties
Globularity: 0.108894	Sterimol/B1: 2.097	Sterimol/B2: 4.1609	Sterimol/B3: 4.16167
Sterimol/B4: 5.45454	Sterimol/L: 15.2591

Surface and Volume Properties
Accessible surface: 494.472	Positive charged surface: 268.407	Negative charged surface: 219.128	Volume: 264.875
Hydrophobic surface: 376.933	Hydrophilic surface: 117.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.