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MMsINC code: MMs03324986

Type: Ionized
Formula: C₁₆H₃₁N₂O+

SMILES:

O=C(N1CCC(CC1)C)C1CC[NH+](CC1)CC(C)C

InChI:

InChI=1/C16H30N2O/c1-13(2)12-17-8-6-15(7-9-17)16(19)18-10-4-14(3)5-11-18/h13-15H,4-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5242 kcal/mol

Physical Properties
Molecular Weight: 267.437 g/mol	logS: -1.8396	SlogP: 1.1958	Reactive groups: 0

Topological Properties
Globularity: 0.070681	Sterimol/B1: 2.83912	Sterimol/B2: 3.32631	Sterimol/B3: 3.95163
Sterimol/B4: 5.31874	Sterimol/L: 17.2631

Surface and Volume Properties
Accessible surface: 547.941	Positive charged surface: 449.59	Negative charged surface: 98.3511	Volume: 303.875
Hydrophobic surface: 449.618	Hydrophilic surface: 98.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03324985
PUBCHEM-ZINC05614461