MMsINC Database Search


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MMsINC code: MMs01233440

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[nH+]1c2c(n(CC)c1CCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7408 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.71069	SlogP: 2.69417	Reactive groups: 0

Topological Properties
Globularity: 0.0808366	Sterimol/B1: 2.61329	Sterimol/B2: 3.41384	Sterimol/B3: 3.74671
Sterimol/B4: 6.10951	Sterimol/L: 12.7442

Surface and Volume Properties
Accessible surface: 424	Positive charged surface: 298.871	Negative charged surface: 125.129	Volume: 211.75
Hydrophobic surface: 333.144	Hydrophilic surface: 90.856

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

MMs01233441
ENAMINE-ZINC00572351