MMsINC Database Search


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MMsINC code: MMs02343699

Type: Neutral
Formula: C₁₂H₂₀N₂+2

SMILES:

[N+]1(CCCC1c1ccc[n+](c1)C)(C)C

InChI:

InChI=1/C12H20N2/c1-13-8-4-6-11(10-13)12-7-5-9-14(12,2)3/h4,6,8,10,12H,5,7,9H2,1-3H3/q+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5143 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -0.28981	SlogP: 1.8771	Reactive groups: 0

Topological Properties
Globularity: 0.204763	Sterimol/B1: 3.02671	Sterimol/B2: 3.61878	Sterimol/B3: 4.50825
Sterimol/B4: 5.32659	Sterimol/L: 11.554

Surface and Volume Properties
Accessible surface: 409.103	Positive charged surface: 367.524	Negative charged surface: 41.5788	Volume: 213.75
Hydrophobic surface: 322.002	Hydrophilic surface: 87.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.