MMsINC Database Search


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MMsINC code: MMs02486899

Type: Neutral
Formula: C₁₅H₃₃N₂O₂+

SMILES:

O(CC[N+](CCCC)(CCCC)CCCC)C(=O)N

InChI:

InChI=1/C15H32N2O2/c1-4-7-10-17(11-8-5-2,12-9-6-3)13-14-19-15(16)18/h4-14H2,1-3H3,(H-,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7373 kcal/mol

Physical Properties
Molecular Weight: 273.441 g/mol	logS: -2.84603	SlogP: 3.2988	Reactive groups: 0

Topological Properties
Globularity: 0.133571	Sterimol/B1: 2.97941	Sterimol/B2: 3.61622	Sterimol/B3: 4.51104
Sterimol/B4: 7.89923	Sterimol/L: 13.3565

Surface and Volume Properties
Accessible surface: 559.398	Positive charged surface: 427.399	Negative charged surface: 132	Volume: 303.75
Hydrophobic surface: 373.095	Hydrophilic surface: 186.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.