MMsINC Database Search


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

MMsINC code: MMs01376144

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCOc1c2cccc1

InChI:

InChI=1/C17H19N3O5/c21-14(19-6-9-24-10-7-19)11-20-15(22)17(18-16(20)23)5-8-25-13-4-2-1-3-12(13)17/h1-4H,5-11H2,(H,18,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0814 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.56144	SlogP: 0.3865	Reactive groups: 0

Topological Properties
Globularity: 0.0847361	Sterimol/B1: 2.48315	Sterimol/B2: 3.85311	Sterimol/B3: 3.95613
Sterimol/B4: 7.27638	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 554.03	Positive charged surface: 393.894	Negative charged surface: 160.136	Volume: 308.875
Hydrophobic surface: 422.672	Hydrophilic surface: 131.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.