MMsINC Database Search


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

MMsINC code: MMs03757386

Type: Neutral
Formula: C₁₆H₂₈N₂

SMILES:

N(C)(C)C1CC(CC(C1=N)C=1CCC(CC=1)C)C

InChI:

InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/b17-16-/t11-,12+,14+,15+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0129 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -3.64704	SlogP: 3.72887	Reactive groups: 0

Topological Properties
Globularity: 0.121476	Sterimol/B1: 3.22545	Sterimol/B2: 3.78941	Sterimol/B3: 4.24982
Sterimol/B4: 6.12266	Sterimol/L: 13.9755

Surface and Volume Properties
Accessible surface: 497.531	Positive charged surface: 413.413	Negative charged surface: 84.1174	Volume: 281.375
Hydrophobic surface: 412.575	Hydrophilic surface: 84.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03757389
PUBCHEM-ZINC06480988