MMsINC Database Search


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

MMsINC code: MMs00571854

Type: Neutral
Formula: C₂₁H₂₃N₃O₆

SMILES:

Oc1cc2c(n(CCNc3ccc([N+](=O)[O-])cc3)c(C)c2C(OCCOC)=O)cc1

InChI:

InChI=1/C21H23N3O6/c1-14-20(21(26)30-12-11-29-2)18-13-17(25)7-8-19(18)23(14)10-9-22-15-3-5-16(6-4-15)24(27)28/h3-8,13,22,25H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.235 kcal/mol

Physical Properties
Molecular Weight: 413.43 g/mol	logS: -4.42563	SlogP: 3.74522	Reactive groups: 0

Topological Properties
Globularity: 0.122878	Sterimol/B1: 2.18129	Sterimol/B2: 6.58742	Sterimol/B3: 6.93496
Sterimol/B4: 6.98471	Sterimol/L: 18.1185

Surface and Volume Properties
Accessible surface: 719.366	Positive charged surface: 431.262	Negative charged surface: 282.568	Volume: 381.875
Hydrophobic surface: 524.818	Hydrophilic surface: 194.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.