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MMsINC code: MMs01873850

Type: Ionized
Formula: C₁₆H₂₈N₂O₄P+

SMILES:

P(OCC[NH+]1CCCCC1c1cccnc1)(OCC)(OCC)=O

InChI:

InChI=1/C16H27N2O4P/c1-3-20-23(19,21-4-2)22-13-12-18-11-6-5-9-16(18)15-8-7-10-17-14-15/h7-8,10,14,16H,3-6,9,11-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4358 kcal/mol

Physical Properties
Molecular Weight: 343.384 g/mol	logS: -1.65777	SlogP: 1.4145	Reactive groups: 0

Topological Properties
Globularity: 0.164904	Sterimol/B1: 2.05997	Sterimol/B2: 4.09837	Sterimol/B3: 6.05347
Sterimol/B4: 7.42567	Sterimol/L: 16.5527

Surface and Volume Properties
Accessible surface: 627.173	Positive charged surface: 468.384	Negative charged surface: 158.788	Volume: 335.75
Hydrophobic surface: 502.599	Hydrophilic surface: 124.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01873849
IBS-ZINC04000059