MMsINC Database Search


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

MMsINC code: MMs02041592

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(CCN(CC)C1=O)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H21N3O5/c1-3-19-9-10-20(16(23)15(19)22)11-14(21)18-13-7-5-12(6-8-13)17(24)25-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.571 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -2.90512	SlogP: 0.4925	Reactive groups: 0

Topological Properties
Globularity: 0.0352278	Sterimol/B1: 3.58819	Sterimol/B2: 3.62926	Sterimol/B3: 4.21729
Sterimol/B4: 6.50231	Sterimol/L: 19.7342

Surface and Volume Properties
Accessible surface: 630.89	Positive charged surface: 429.93	Negative charged surface: 200.96	Volume: 325.5
Hydrophobic surface: 432.631	Hydrophilic surface: 198.259

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.