MMsINC Database Search


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

MMsINC code: MMs01456552

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NC(CC)CC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-4-13(5-2)18-14(21)11-20-15(22)17(3,19-16(20)23)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3013 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.36013	SlogP: 2.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0671068	Sterimol/B1: 2.47031	Sterimol/B2: 3.78217	Sterimol/B3: 4.04377
Sterimol/B4: 7.05809	Sterimol/L: 16.366

Surface and Volume Properties
Accessible surface: 569.347	Positive charged surface: 366.785	Negative charged surface: 202.561	Volume: 311.75
Hydrophobic surface: 408.821	Hydrophilic surface: 160.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.