MMsINC Database Search


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

MMsINC code: MMs02283411

Type: Ionized
Formula: C₈H₁₉N₂O+

SMILES:

OC1CCCCC1[NH2+]CCN

InChI:

InChI=1/C8H18N2O/c9-5-6-10-7-3-1-2-4-8(7)11/h7-8,10-11H,1-6,9H2/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4346 kcal/mol

Physical Properties
Molecular Weight: 159.253 g/mol	logS: 0.22217	SlogP: -1.188	Reactive groups: 0

Topological Properties
Globularity: 0.0781722	Sterimol/B1: 2.42373	Sterimol/B2: 2.75408	Sterimol/B3: 3.05147
Sterimol/B4: 5.99252	Sterimol/L: 12.4814

Surface and Volume Properties
Accessible surface: 384.925	Positive charged surface: 328.605	Negative charged surface: 56.3202	Volume: 176
Hydrophobic surface: 254.112	Hydrophilic surface: 130.813

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

Parent related molecule:

MMs02283410
NCID-ZINC01641426