MMsINC Database Search


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MMsINC code: MMs00053311

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[n+]12c(nc(cc1)-c1ccc(cc1)CC)cccc2

InChI:

InChI=1/C16H15N2/c1-2-13-6-8-14(9-7-13)15-10-12-18-11-4-3-5-16(18)17-15/h3-12H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2992 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -5.26586	SlogP: 3.04967	Reactive groups: 0

Topological Properties
Globularity: 0.0181265	Sterimol/B1: 2.04359	Sterimol/B2: 3.4505	Sterimol/B3: 3.82926
Sterimol/B4: 4.57542	Sterimol/L: 16.2576

Surface and Volume Properties
Accessible surface: 486.708	Positive charged surface: 305.206	Negative charged surface: 175.014	Volume: 245
Hydrophobic surface: 404.256	Hydrophilic surface: 82.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.