MMsINC Database Search


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MMsINC code: MMs02841298

Type: Neutral
Formula: C₁₆H₃₀N₂+2

SMILES:

[N+](CC)(C)(C)c1ccc(cc1)CC[N+](CC)(C)C

InChI:

InChI=1/C16H30N2/c1-7-17(3,4)14-13-15-9-11-16(12-10-15)18(5,6)8-2/h9-12H,7-8,13-14H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.04 kcal/mol

Physical Properties
Molecular Weight: 250.43 g/mol	logS: -1.63887	SlogP: 2.91217	Reactive groups: 0

Topological Properties
Globularity: 0.0652226	Sterimol/B1: 2.67605	Sterimol/B2: 3.38215	Sterimol/B3: 4.05101
Sterimol/B4: 4.3617	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 521.334	Positive charged surface: 424.23	Negative charged surface: 97.1037	Volume: 291.75
Hydrophobic surface: 402.743	Hydrophilic surface: 118.591

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.