MMsINC Database Search


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

ASINEX-ZINC00754605

MMsINC code: MMs00157026

Type: Ionized
Formula: C₂₃H₃₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1

InChI:

InChI=1/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -3.80096	SlogP: 0.81947	Reactive groups: 0

Topological Properties
Globularity: 0.180482	Sterimol/B1: 2.47693	Sterimol/B2: 3.8247	Sterimol/B3: 4.64448
Sterimol/B4: 11.0087	Sterimol/L: 15.7248

Surface and Volume Properties
Accessible surface: 660.071	Positive charged surface: 528.15	Negative charged surface: 131.921	Volume: 409.625
Hydrophobic surface: 595.756	Hydrophilic surface: 64.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00157025
ASINEX-ZINC00754605