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MMsINC code: MMs03446546

Type: Ionized
Formula: C₁₇H₂₃N₃O₃P+

SMILES:

P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)CC[NH3+]

InChI:

InChI=1/C17H22N3O3P/c1-12-16-15(14(11-21)10-19-12)17(24(22,23-16)8-7-18)20-9-13-5-3-2-4-6-13/h2-6,10,17,20-21H,7-9,11,18H2,1H3/p+1/t17-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2449 kcal/mol

Physical Properties
Molecular Weight: 348.363 g/mol	logS: -1.09011	SlogP: 1.14122	Reactive groups: 0

Topological Properties
Globularity: 0.172896	Sterimol/B1: 2.39201	Sterimol/B2: 4.82556	Sterimol/B3: 5.81618
Sterimol/B4: 7.74415	Sterimol/L: 14.5766

Surface and Volume Properties
Accessible surface: 604.533	Positive charged surface: 434.597	Negative charged surface: 169.936	Volume: 328.875
Hydrophobic surface: 421.981	Hydrophilic surface: 182.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03446545
PUBCHEM-ZINC05925860