MMsINC Database Search


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MMsINC code: MMs00045790

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[n+]1(c2c(n(C)c1CC)cccc2)C

InChI:

InChI=1/C11H15N2/c1-4-11-12(2)9-7-5-6-8-10(9)13(11)3/h5-8H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2143 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.76227	SlogP: 2.28357	Reactive groups: 0

Topological Properties
Globularity: 0.0768593	Sterimol/B1: 2.0401	Sterimol/B2: 3.68803	Sterimol/B3: 4.59104
Sterimol/B4: 4.59105	Sterimol/L: 11.5887

Surface and Volume Properties
Accessible surface: 386.141	Positive charged surface: 284.983	Negative charged surface: 101.159	Volume: 193.5
Hydrophobic surface: 304.833	Hydrophilic surface: 81.308

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.