MMsINC Database Search


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

MMsINC code: MMs00523632

Type: Neutral
Formula: C₁₇H₂₁N₃O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cn(nc1)CCCC(O)=O

InChI:

InChI=1/C17H21N3O6/c1-24-13-7-11(8-14(25-2)16(13)26-3)17(23)19-12-9-18-20(10-12)6-4-5-15(21)22/h7-10H,4-6H2,1-3H3,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8035 kcal/mol

Physical Properties
Molecular Weight: 363.37 g/mol	logS: -1.91559	SlogP: 2.2924	Reactive groups: 0

Topological Properties
Globularity: 0.0301729	Sterimol/B1: 2.14373	Sterimol/B2: 3.29239	Sterimol/B3: 3.80853
Sterimol/B4: 9.40753	Sterimol/L: 20.5581

Surface and Volume Properties
Accessible surface: 653.883	Positive charged surface: 507.312	Negative charged surface: 146.571	Volume: 333.75
Hydrophobic surface: 466.544	Hydrophilic surface: 187.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00523633
CHEMBLOCK-ZINC01430640