MMsINC Database Search


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

MMsINC code: MMs02233898

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O(Cc1c(c-2n(CCc3c-2cccc3)c1C)COC(=O)NCC)C(=O)NCC

InChI:

InChI=1/C21H27N3O4/c1-4-22-20(25)27-12-17-14(3)24-11-10-15-8-6-7-9-16(15)19(24)18(17)13-28-21(26)23-5-2/h6-9H,4-5,10-13H2,1-3H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6274 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -3.71487	SlogP: 4.31099	Reactive groups: 0

Topological Properties
Globularity: 0.0764825	Sterimol/B1: 2.31668	Sterimol/B2: 4.45233	Sterimol/B3: 4.9006
Sterimol/B4: 9.52504	Sterimol/L: 17.1677

Surface and Volume Properties
Accessible surface: 700.961	Positive charged surface: 488.687	Negative charged surface: 212.274	Volume: 376.875
Hydrophobic surface: 523.536	Hydrophilic surface: 177.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.