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MMsINC code: MMs01873848

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.11693 kcal/mol

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

Topological Properties
Globularity: 0.230128	Sterimol/B1: 2.82174	Sterimol/B2: 4.17929	Sterimol/B3: 4.81591
Sterimol/B4: 8.80625	Sterimol/L: 13.1453

Surface and Volume Properties
Accessible surface: 598.529	Positive charged surface: 448.834	Negative charged surface: 149.695	Volume: 340.5
Hydrophobic surface: 479.899	Hydrophilic surface: 118.63

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

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Parent related molecule:

MMs01873847
IBS-ZINC04000058