MMsINC Database Search


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MMsINC code: MMs00599954

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1c2c(c3c(cc2)cccc3)cnc1-c1ccccc1

InChI:

InChI=1/C18H12N2/c1-2-7-14(8-3-1)18-19-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3251 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -6.69796	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 1.00794e-07	Sterimol/B1: 2.09734	Sterimol/B2: 2.09895	Sterimol/B3: 3.98381
Sterimol/B4: 4.55789	Sterimol/L: 16.2845

Surface and Volume Properties
Accessible surface: 483.13	Positive charged surface: 252.929	Negative charged surface: 208.059	Volume: 255.875
Hydrophobic surface: 455.886	Hydrophilic surface: 27.244

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.