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MMsINC code: MMs03399289

Type: Ionized
Formula: C₁₆H₃₃N₂O+

SMILES:

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

InChI:

InChI=1/C16H32N2O/c1-4-7-8-9-12-17-13-10-15(11-14-17)16(19)18(5-2)6-3/h15H,4-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6042 kcal/mol

Physical Properties
Molecular Weight: 269.453 g/mol	logS: -2.56854	SlogP: 1.73	Reactive groups: 0

Topological Properties
Globularity: 0.0406196	Sterimol/B1: 2.82418	Sterimol/B2: 3.76424	Sterimol/B3: 3.96064
Sterimol/B4: 5.49971	Sterimol/L: 19.6319

Surface and Volume Properties
Accessible surface: 589.891	Positive charged surface: 483.342	Negative charged surface: 106.549	Volume: 316.75
Hydrophobic surface: 481.5	Hydrophilic surface: 108.391

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

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Parent related molecule:

MMs03399288
PUBCHEM-ZINC05820277