MMsINC Database Search


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

MMsINC code: MMs00078109

Type: Ionized
Formula: C₁₇H₂₆N₃O₄+

SMILES:

O(C)c1cc(NC(=O)CC[NH+]2CCN(CC2)C(OCC)=O)ccc1

InChI:

InChI=1/C17H25N3O4/c1-3-24-17(22)20-11-9-19(10-12-20)8-7-16(21)18-14-5-4-6-15(13-14)23-2/h4-6,13H,3,7-12H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4695 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.01222	SlogP: 0.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0283928	Sterimol/B1: 2.08926	Sterimol/B2: 2.5237	Sterimol/B3: 4.45323
Sterimol/B4: 7.01787	Sterimol/L: 21.0752

Surface and Volume Properties
Accessible surface: 646.521	Positive charged surface: 504.505	Negative charged surface: 142.016	Volume: 338.875
Hydrophobic surface: 513.25	Hydrophilic surface: 133.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00078108
ASINEX-ZINC00119904