MMsINC Database Search


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

MMsINC code: MMs03203393

Type: Neutral
Formula: C₁₀H₂₅N₂O₃+

SMILES:

OCCN(CC[N+](CCO)(CCO)C)C

InChI:

InChI=1/C10H25N2O3/c1-11(4-8-13)3-5-12(2,6-9-14)7-10-15/h13-15H,3-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.339 kcal/mol

Physical Properties
Molecular Weight: 221.321 g/mol	logS: 1.35168	SlogP: -1.6583	Reactive groups: 0

Topological Properties
Globularity: 0.140733	Sterimol/B1: 1.969	Sterimol/B2: 4.49825	Sterimol/B3: 4.94553
Sterimol/B4: 5.11581	Sterimol/L: 13.1797

Surface and Volume Properties
Accessible surface: 454.172	Positive charged surface: 419.113	Negative charged surface: 35.059	Volume: 231.75
Hydrophobic surface: 302.54	Hydrophilic surface: 151.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs03203394
PUBCHEM-ZINC05115397