MMsINC Database Search


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

MMsINC code: MMs03208935

Type: Neutral
Formula: C₁₃H₂₆N₂

SMILES:

NC1CCCCC1CC1CCC(N)CC1

InChI:

InChI=1/C13H26N2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h10-13H,1-9,14-15H2/t10-,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9363 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -1.86643	SlogP: 2.4115	Reactive groups: 0

Topological Properties
Globularity: 0.112549	Sterimol/B1: 2.22503	Sterimol/B2: 2.43436	Sterimol/B3: 4.20862
Sterimol/B4: 5.44869	Sterimol/L: 13.5074

Surface and Volume Properties
Accessible surface: 447.26	Positive charged surface: 368.168	Negative charged surface: 79.0921	Volume: 236.875
Hydrophobic surface: 346.748	Hydrophilic surface: 100.512

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

MMs03208936
PUBCHEM-ZINC05133993