MMsINC Database Search


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

MMsINC code: MMs00239003

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)N(C(C)C)C(C)C)C(OCC)=O

InChI:

InChI=1/C17H24N2O4/c1-6-22-17(21)14-9-15-13(7-8-23-15)18(14)10-16(20)19(11(2)3)12(4)5/h7-9,11-12H,6,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7368 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.37352	SlogP: 3.3228	Reactive groups: 0

Topological Properties
Globularity: 0.259146	Sterimol/B1: 2.432	Sterimol/B2: 3.98442	Sterimol/B3: 4.90639
Sterimol/B4: 8.59315	Sterimol/L: 12.4755

Surface and Volume Properties
Accessible surface: 543.786	Positive charged surface: 333.65	Negative charged surface: 210.136	Volume: 318.375
Hydrophobic surface: 395.986	Hydrophilic surface: 147.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.