MMsINC Database Search


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MMsINC code: MMs03453382

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1ccccc1\N=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14N2/c1-2-6-16(7-3-1)17-11-9-15(10-12-17)14-20-18-8-4-5-13-19-18/h1-14H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5508 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.78912	SlogP: 4.4992	Reactive groups: 0

Topological Properties
Globularity: 2.37739e-07	Sterimol/B1: 2.09817	Sterimol/B2: 2.10226	Sterimol/B3: 3.58599
Sterimol/B4: 4.42202	Sterimol/L: 18.3798

Surface and Volume Properties
Accessible surface: 522.535	Positive charged surface: 287.011	Negative charged surface: 224.453	Volume: 268.125
Hydrophobic surface: 487.202	Hydrophilic surface: 35.333

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.