MMsINC Database Search


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MMsINC code: MMs02343747

Type: Neutral
Formula: C₁₈H₃₂N₂+2

SMILES:

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

InChI:

InChI=1/C18H32N2/c1-4-6-12-19-13-8-10-17(16-19)18-11-9-15-20(18,3)14-7-5-2/h8,10,13,16,18H,4-7,9,11-12,14-15H2,1-3H3/q+2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.853 kcal/mol

Physical Properties
Molecular Weight: 276.468 g/mol	logS: -2.37821	SlogP: 4.2177	Reactive groups: 0

Topological Properties
Globularity: 0.179382	Sterimol/B1: 3.20127	Sterimol/B2: 5.06398	Sterimol/B3: 6.15235
Sterimol/B4: 6.75321	Sterimol/L: 14.174

Surface and Volume Properties
Accessible surface: 568.109	Positive charged surface: 470.04	Negative charged surface: 98.0689	Volume: 318.25
Hydrophobic surface: 476.381	Hydrophilic surface: 91.728

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

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.