MMsINC Database Search


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

PUBCHEM-ZINC06855179

MMsINC code: MMs03874949

Type: Neutral
Formula: C₉H₂₀N₂O

SMILES:

OCC1N(CCCC1)CCCN

InChI:

InChI=1/C9H20N2O/c10-5-3-7-11-6-2-1-4-9(11)8-12/h9,12H,1-8,10H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.272 g/mol	logS: 0.06683	SlogP: 0.182	Reactive groups: 0

Topological Properties
Globularity: 0.11319	Sterimol/B1: 2.98354	Sterimol/B2: 3.06726	Sterimol/B3: 3.38276
Sterimol/B4: 5.76638	Sterimol/L: 12.1585

Surface and Volume Properties
Accessible surface: 401.843	Positive charged surface: 350.136	Negative charged surface: 51.7066	Volume: 189.75
Hydrophobic surface: 289.295	Hydrophilic surface: 112.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03874950
PUBCHEM-ZINC06855179