MMsINC Database Search


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

MMsINC code: MMs03446545

Type: Neutral
Formula: C₁₇H₂₂N₃O₃P

SMILES:

P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)CCN

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/t17-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7733 kcal/mol

Physical Properties
Molecular Weight: 347.355 g/mol	logS: -1.1145	SlogP: 1.85802	Reactive groups: 0

Topological Properties
Globularity: 0.161947	Sterimol/B1: 2.14351	Sterimol/B2: 4.01845	Sterimol/B3: 6.28018
Sterimol/B4: 7.47313	Sterimol/L: 14.8855

Surface and Volume Properties
Accessible surface: 603.294	Positive charged surface: 412.183	Negative charged surface: 191.111	Volume: 325.375
Hydrophobic surface: 427.913	Hydrophilic surface: 175.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs03446546
PUBCHEM-ZINC05925860