MMsINC Database Search


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

MMsINC code: MMs02617469

Type: Neutral
Formula: C₁₇H₂₃N₃O₆

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H23N3O6/c1-17(2,3)26-16(23)19-10-8-18(9-11-19)14(15(21)22)12-4-6-13(7-5-12)20(24)25/h4-7,14H,8-11H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.659 kcal/mol

Physical Properties
Molecular Weight: 365.386 g/mol	logS: -3.31627	SlogP: 2.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0776414	Sterimol/B1: 2.37733	Sterimol/B2: 5.04433	Sterimol/B3: 5.2226
Sterimol/B4: 5.33035	Sterimol/L: 16.6344

Surface and Volume Properties
Accessible surface: 610.843	Positive charged surface: 381.695	Negative charged surface: 229.148	Volume: 334
Hydrophobic surface: 378.888	Hydrophilic surface: 231.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.