MMsINC Database Search


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MMsINC code: MMs00789948

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

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

InChI:

InChI=1/C17H16N2/c1-2-19-16-11-7-6-10-15(16)18-17(19)13-12-14-8-4-3-5-9-14/h3-13H,2H2,1H3/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2818 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -4.08051	SlogP: 3.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0330339	Sterimol/B1: 2.08856	Sterimol/B2: 2.56705	Sterimol/B3: 3.88335
Sterimol/B4: 7.68619	Sterimol/L: 16.1791

Surface and Volume Properties
Accessible surface: 512.057	Positive charged surface: 317.037	Negative charged surface: 195.02	Volume: 270
Hydrophobic surface: 440.842	Hydrophilic surface: 71.215

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

MMs00789949
CHEMBRIDGE-ZINC04812758