MMsINC Database Search


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MMsINC code: MMs01233442

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[nH+]1c2c(n(CCC)c1CC)cccc2

InChI:

InChI=1/C12H16N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h5-8H,3-4,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7046 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.39724	SlogP: 2.69417	Reactive groups: 0

Topological Properties
Globularity: 0.101681	Sterimol/B1: 2.18309	Sterimol/B2: 2.69053	Sterimol/B3: 3.34925
Sterimol/B4: 7.61204	Sterimol/L: 11.7906

Surface and Volume Properties
Accessible surface: 425.494	Positive charged surface: 296.792	Negative charged surface: 128.702	Volume: 211.375
Hydrophobic surface: 334.992	Hydrophilic surface: 90.502

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

MMs01233443
ENAMINE-ZINC00572353