MMsINC Database Search


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

MMsINC code: MMs00835103

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1c(OC)cccc1OC

InChI:

InChI=1/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.646 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -1.58092	SlogP: -0.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0431258	Sterimol/B1: 3.01623	Sterimol/B2: 3.91154	Sterimol/B3: 5.71919
Sterimol/B4: 6.00745	Sterimol/L: 18.9853

Surface and Volume Properties
Accessible surface: 634.443	Positive charged surface: 535.322	Negative charged surface: 99.1204	Volume: 337.375
Hydrophobic surface: 543.037	Hydrophilic surface: 91.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00835102
CHEMDIV-ZINC00166985