MMsINC Database Search


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

MMsINC code: MMs00483823

Type: Ionized
Formula: C₁₆H₂₄N₃O₆-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)C(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C16H25N3O6/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1785 kcal/mol

Physical Properties
Molecular Weight: 354.383 g/mol	logS: -3.00413	SlogP: 0.85197	Reactive groups: 0

Topological Properties
Globularity: 0.0969245	Sterimol/B1: 2.98288	Sterimol/B2: 3.08747	Sterimol/B3: 4.23046
Sterimol/B4: 9.15361	Sterimol/L: 14.9213

Surface and Volume Properties
Accessible surface: 615.781	Positive charged surface: 403.482	Negative charged surface: 212.298	Volume: 336.25
Hydrophobic surface: 357.666	Hydrophilic surface: 258.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00483822
BACHEM-ZINC02560683