MMsINC Database Search


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

MMsINC code: MMs02682372

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(C)c1cc(OC)ccc1CN1C(CCC1=O)(C(=O)NC(CC)C)C

InChI:

InChI=1/C19H28N2O4/c1-6-13(2)20-18(23)19(3)10-9-17(22)21(19)12-14-7-8-15(24-4)11-16(14)25-5/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,20,23)/t13-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8041 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -3.11428	SlogP: 2.766	Reactive groups: 0

Topological Properties
Globularity: 0.250046	Sterimol/B1: 2.39738	Sterimol/B2: 5.02053	Sterimol/B3: 6.07762
Sterimol/B4: 6.88282	Sterimol/L: 13.1321

Surface and Volume Properties
Accessible surface: 577.618	Positive charged surface: 442.983	Negative charged surface: 134.635	Volume: 351.125
Hydrophobic surface: 475.63	Hydrophilic surface: 101.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.