MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03118718

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1377 kcal/mol

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

Topological Properties
Globularity: 0.200343	Sterimol/B1: 2.35707	Sterimol/B2: 4.76581	Sterimol/B3: 6.30824
Sterimol/B4: 7.5018	Sterimol/L: 14.384

Surface and Volume Properties
Accessible surface: 609.913	Positive charged surface: 434.302	Negative charged surface: 175.612	Volume: 330.375
Hydrophobic surface: 425.963	Hydrophilic surface: 183.95

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

search links for this molecule:

Parent related molecule:

MMs03118717
PUBCHEM-ZINC04396117