MMsINC Database Search


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MMsINC code: MMs00853678

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

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

InChI:

InChI=1/C17H16N2/c1-13(2)12-19-16-11-7-6-10-15(16)18-17(19)14-8-4-3-5-9-14/h3-11H,1,12H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7772 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -4.87304	SlogP: 3.9649	Reactive groups: 0

Topological Properties
Globularity: 0.154828	Sterimol/B1: 2.19648	Sterimol/B2: 2.61008	Sterimol/B3: 4.70193
Sterimol/B4: 7.38858	Sterimol/L: 13.7035

Surface and Volume Properties
Accessible surface: 479.655	Positive charged surface: 302.044	Negative charged surface: 177.611	Volume: 265.5
Hydrophobic surface: 413.803	Hydrophilic surface: 65.852

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

MMs00853679
CHEMDIV-ZINC00452474