MMsINC Database Search


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

MMsINC code: MMs01480860

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)(C)C)=O

InChI:

InChI=1/C21H26N2O5/c1-21(2,3)22-17(24)12-28-20(27)13-9-10-15-16(11-13)19(26)23(18(15)25)14-7-5-4-6-8-14/h9-11,14H,4-8,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5375 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.9418	SlogP: 2.6868	Reactive groups: 0

Topological Properties
Globularity: 0.0258097	Sterimol/B1: 2.3759	Sterimol/B2: 2.67033	Sterimol/B3: 4.87457
Sterimol/B4: 5.50041	Sterimol/L: 22.1593

Surface and Volume Properties
Accessible surface: 679.071	Positive charged surface: 443.907	Negative charged surface: 235.164	Volume: 368.375
Hydrophobic surface: 486.774	Hydrophilic surface: 192.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.