MMsINC Database Search


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

MMsINC code: MMs02405328

Type: Neutral
Formula: C₁₂H₂₆N₂O₂

SMILES:

OC(CN1CC(N(CC1C)CC(O)C)C)C

InChI:

InChI=1/C12H26N2O2/c1-9-5-14(8-12(4)16)10(2)6-13(9)7-11(3)15/h9-12,15-16H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3174 kcal/mol

Physical Properties
Molecular Weight: 230.352 g/mol	logS: -0.43892	SlogP: 0.1426	Reactive groups: 0

Topological Properties
Globularity: 0.112679	Sterimol/B1: 1.969	Sterimol/B2: 2.43226	Sterimol/B3: 5.2582
Sterimol/B4: 6.22588	Sterimol/L: 14.2021

Surface and Volume Properties
Accessible surface: 471.855	Positive charged surface: 360.131	Negative charged surface: 111.724	Volume: 249.25
Hydrophobic surface: 311.699	Hydrophilic surface: 160.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02405329
NCID-ZINC04782865