MMsINC Database Search


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

MMsINC code: MMs03779828

Type: Neutral
Formula: C₁₆H₂₅N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CCCCCCO)C1=O

InChI:

InChI=1/C16H25N5O5/c1-11-9-21(14-8-12(18-19-17)13(10-23)26-14)16(25)20(15(11)24)6-4-2-3-5-7-22/h9,12-14,22-23H,2-8,10H2,1H3/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.199 kcal/mol

Physical Properties
Molecular Weight: 367.406 g/mol	logS: -1.16012	SlogP: 1.4933	Reactive groups: 1

Topological Properties
Globularity: 0.0848797	Sterimol/B1: 2.26355	Sterimol/B2: 3.0416	Sterimol/B3: 6.40763
Sterimol/B4: 8.11908	Sterimol/L: 19.6832

Surface and Volume Properties
Accessible surface: 663.268	Positive charged surface: 446.479	Negative charged surface: 216.788	Volume: 341.875
Hydrophobic surface: 404.329	Hydrophilic surface: 258.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.