MMsINC Database Search


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MMsINC code: MMs02386643

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.76 kcal/mol

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

Topological Properties
Globularity: 0.145397	Sterimol/B1: 2.87459	Sterimol/B2: 4.9592	Sterimol/B3: 5.40942
Sterimol/B4: 6.45774	Sterimol/L: 14.7171

Surface and Volume Properties
Accessible surface: 563.792	Positive charged surface: 463.285	Negative charged surface: 100.507	Volume: 321.25
Hydrophobic surface: 473.858	Hydrophilic surface: 89.934

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.