MMsINC Database Search


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MMsINC code: MMs00115018

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

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

InChI:

InChI=1/C15H14N2/c1-2-17-14-11-7-6-10-13(14)16-15(17)12-8-4-3-5-9-12/h3-11H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7182 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -4.68707	SlogP: 3.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0970548	Sterimol/B1: 2.45464	Sterimol/B2: 3.03608	Sterimol/B3: 3.54801
Sterimol/B4: 7.38782	Sterimol/L: 13.7638

Surface and Volume Properties
Accessible surface: 451.349	Positive charged surface: 287.141	Negative charged surface: 164.208	Volume: 236.25
Hydrophobic surface: 385.112	Hydrophilic surface: 66.237

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

MMs00115019
ASINEX-ZINC00306033