MMsINC Database Search


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MMsINC code: MMs01690259

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(n(C\C=C/c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C18H18N2/c1-2-18-19-16-12-6-7-13-17(16)20(18)14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3/p+1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8905 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.14198	SlogP: 3.99757	Reactive groups: 0

Topological Properties
Globularity: 0.102149	Sterimol/B1: 2.38903	Sterimol/B2: 3.4107	Sterimol/B3: 3.99308
Sterimol/B4: 9.02902	Sterimol/L: 13.0478

Surface and Volume Properties
Accessible surface: 518.415	Positive charged surface: 329.662	Negative charged surface: 188.752	Volume: 285.5
Hydrophobic surface: 441.548	Hydrophilic surface: 76.867

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01690260
ENAMINE-ZINC06648808