MMsINC Database Search


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MMsINC code: MMs00760208

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[nH+]1c2c(n(CC=C)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H16N2/c1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15/h2-13H,1,14H2/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4139 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.24953	SlogP: 4.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0447139	Sterimol/B1: 2.097	Sterimol/B2: 2.4593	Sterimol/B3: 4.10433
Sterimol/B4: 8.38554	Sterimol/L: 16.1805

Surface and Volume Properties
Accessible surface: 531.237	Positive charged surface: 313.948	Negative charged surface: 217.289	Volume: 281.875
Hydrophobic surface: 441.384	Hydrophilic surface: 89.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00760209
CHEMBRIDGE-ZINC04032339