MMsINC Database Search


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

MMsINC code: MMs02299096

Type: Neutral
Formula: C₉H₂₂N₂

SMILES:

N(C(C(CC)CN)CCC)C

InChI:

InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/t8-,9+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9358 kcal/mol

Physical Properties
Molecular Weight: 158.289 g/mol	logS: -1.0118	SlogP: 1.3594	Reactive groups: 0

Topological Properties
Globularity: 0.375086	Sterimol/B1: 2.41781	Sterimol/B2: 3.27942	Sterimol/B3: 5.14255
Sterimol/B4: 6.41388	Sterimol/L: 11.1955

Surface and Volume Properties
Accessible surface: 399.343	Positive charged surface: 327.46	Negative charged surface: 71.8834	Volume: 193.75
Hydrophobic surface: 286.129	Hydrophilic surface: 113.214

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

Ions/Tautomers related molecules

MMs02299098
NCID-ZINC01662280