MMsINC Database Search


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MMsINC code: MMs00114912

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1c2c(n(c1)Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C18H14N2/c1-2-9-16-14(6-1)7-5-8-15(16)12-20-13-19-17-10-3-4-11-18(17)20/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5229 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.34437	SlogP: 4.5042	Reactive groups: 0

Topological Properties
Globularity: 0.116585	Sterimol/B1: 2.49781	Sterimol/B2: 3.32842	Sterimol/B3: 4.65797
Sterimol/B4: 6.3168	Sterimol/L: 13.6991

Surface and Volume Properties
Accessible surface: 476.832	Positive charged surface: 261.461	Negative charged surface: 205.156	Volume: 263.75
Hydrophobic surface: 439.205	Hydrophilic surface: 37.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.