MMsINC Database Search


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

MMsINC code: MMs00106977

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1N(C(=O)CC1NC(C)(C)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H22N2O4/c1-5-23-16(22)11-6-8-12(9-7-11)19-14(20)10-13(15(19)21)18-17(2,3)4/h6-9,13,18H,5,10H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3239 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.35656	SlogP: 1.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0437134	Sterimol/B1: 2.81441	Sterimol/B2: 3.81878	Sterimol/B3: 4.33983
Sterimol/B4: 4.37807	Sterimol/L: 18.8801

Surface and Volume Properties
Accessible surface: 589.687	Positive charged surface: 374.852	Negative charged surface: 214.835	Volume: 310.625
Hydrophobic surface: 400.972	Hydrophilic surface: 188.715

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