MMsINC Database Search


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MMsINC code: MMs03414896

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[n+]12c(n(c3c1cccc3)CC)CCC2

InChI:

InChI=1/C12H15N2/c1-2-13-10-6-3-4-7-11(10)14-9-5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9797 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.11288	SlogP: 2.42767	Reactive groups: 0

Topological Properties
Globularity: 0.0926114	Sterimol/B1: 2.08677	Sterimol/B2: 2.55749	Sterimol/B3: 3.55217
Sterimol/B4: 7.82079	Sterimol/L: 11.3717

Surface and Volume Properties
Accessible surface: 397.804	Positive charged surface: 290.083	Negative charged surface: 107.721	Volume: 199.75
Hydrophobic surface: 340.424	Hydrophilic surface: 57.38

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: no related molecules available.