MMsINC Database Search


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MMsINC code: MMs02826168

Type: Ionized
Formula: C₁₆H₂₆N₂+2

SMILES:

[N+]1(C2CCCC1C[NH+](C2)Cc1ccccc1)(C)C

InChI:

InChI=1/C16H25N2/c1-18(2)15-9-6-10-16(18)13-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/q+1/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.572 kcal/mol

Physical Properties
Molecular Weight: 246.398 g/mol	logS: -1.90244	SlogP: 1.349	Reactive groups: 0

Topological Properties
Globularity: 0.187061	Sterimol/B1: 2.85489	Sterimol/B2: 3.86297	Sterimol/B3: 4.87983
Sterimol/B4: 4.88514	Sterimol/L: 13.6497

Surface and Volume Properties
Accessible surface: 480.911	Positive charged surface: 382.693	Negative charged surface: 98.2178	Volume: 280.875
Hydrophobic surface: 435.184	Hydrophilic surface: 45.727

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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Parent related molecule:

MMs02826167
PUBCHEM-ZINC01852098