MMsINC Database Search


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

MMsINC code: MMs01366187

Type: Neutral
Formula: C₂₀H₂₁N₃O₆

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)COC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H21N3O6/c1-14(24)21-16-6-4-15(5-7-16)20(27)29-13-18(25)22-8-10-23(11-9-22)19(26)17-3-2-12-28-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.133 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -3.77753	SlogP: 1.3794	Reactive groups: 0

Topological Properties
Globularity: 0.0126696	Sterimol/B1: 2.77584	Sterimol/B2: 3.0528	Sterimol/B3: 3.71461
Sterimol/B4: 6.39844	Sterimol/L: 23.0745

Surface and Volume Properties
Accessible surface: 685.255	Positive charged surface: 421.808	Negative charged surface: 263.446	Volume: 362.25
Hydrophobic surface: 522.549	Hydrophilic surface: 162.706

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.