MMsINC Database Search


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

MMsINC code: MMs01198729

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)C)c1ccccc1

InChI:

InChI=1/C21H26N2O5/c1-13-18(14(2)23(5)19(13)21(26)27-6)20(25)15(3)22(4)17(24)12-28-16-10-8-7-9-11-16/h7-11,15H,12H2,1-6H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.578 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.27404	SlogP: 2.89634	Reactive groups: 0

Topological Properties
Globularity: 0.0293076	Sterimol/B1: 2.09973	Sterimol/B2: 3.15581	Sterimol/B3: 4.05025
Sterimol/B4: 7.18433	Sterimol/L: 21.4419

Surface and Volume Properties
Accessible surface: 675.797	Positive charged surface: 454.761	Negative charged surface: 221.036	Volume: 378.375
Hydrophobic surface: 565.314	Hydrophilic surface: 110.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.