MMsINC Database Search


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

ASINEX-ZINC01586448

MMsINC code: MMs00255371

Type: Ionized
Formula: C₇H₂₀N₂O₂+2

SMILES:

OCC[NH+](CCC[NH3+])CCO

InChI:

InChI=1/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7307 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.249 g/mol	logS: 1.0723	SlogP: -3.5121	Reactive groups: 0

Topological Properties
Globularity: 0.178364	Sterimol/B1: 3.42829	Sterimol/B2: 3.4634	Sterimol/B3: 4.38517
Sterimol/B4: 4.59552	Sterimol/L: 11.2561

Surface and Volume Properties
Accessible surface: 397.726	Positive charged surface: 380.051	Negative charged surface: 17.6757	Volume: 181.875
Hydrophobic surface: 223.182	Hydrophilic surface: 174.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs00255370
ASINEX-ZINC01586448