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MMsINC code: MMs01873847

Type: Neutral
Formula: C₁₆H₂₇N₂O₄P

SMILES:

P(OCCN1CCCCC1c1cccnc1)(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/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5348 kcal/mol

Physical Properties
Molecular Weight: 342.376 g/mol	logS: -1.68216	SlogP: 2.8316	Reactive groups: 0

Topological Properties
Globularity: 0.15524	Sterimol/B1: 2.42501	Sterimol/B2: 3.77078	Sterimol/B3: 4.60254
Sterimol/B4: 9.29834	Sterimol/L: 14.0065

Surface and Volume Properties
Accessible surface: 609.467	Positive charged surface: 452.774	Negative charged surface: 156.693	Volume: 332.75
Hydrophobic surface: 499.484	Hydrophilic surface: 109.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01873848
IBS-ZINC04000058