MMsINC Database Search


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MMsINC code: MMs01976587

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C16H16N2/c1-11(2)12-7-9-13(10-8-12)16-17-14-5-3-4-6-15(14)18-16/h3-11H,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9865 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -5.97021	SlogP: 3.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0382879	Sterimol/B1: 2.10763	Sterimol/B2: 3.6077	Sterimol/B3: 4.37127
Sterimol/B4: 4.77759	Sterimol/L: 15.9063

Surface and Volume Properties
Accessible surface: 494.512	Positive charged surface: 324.978	Negative charged surface: 169.534	Volume: 255.5
Hydrophobic surface: 392.13	Hydrophilic surface: 102.382

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

MMs01976588
IFLAB-ZINC00151883