MMsINC Database Search


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

MMsINC code: MMs03003248

Type: Neutral
Formula: C₁₃H₃₁N₂O₂P

SMILES:

P(OCCC)(=O)(CN(CC)CC)CN(CC)CC

InChI:

InChI=1/C13H31N2O2P/c1-6-11-17-18(16,12-14(7-2)8-3)13-15(9-4)10-5/h6-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7455 kcal/mol

Physical Properties
Molecular Weight: 278.377 g/mol	logS: -0.40142	SlogP: 2.2195	Reactive groups: 0

Topological Properties
Globularity: 0.158871	Sterimol/B1: 2.12064	Sterimol/B2: 3.53604	Sterimol/B3: 3.83851
Sterimol/B4: 10.9301	Sterimol/L: 12.9335

Surface and Volume Properties
Accessible surface: 571.69	Positive charged surface: 443.509	Negative charged surface: 128.181	Volume: 303.25
Hydrophobic surface: 450.512	Hydrophilic surface: 121.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.