MMsINC Database Search


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

MMsINC code: MMs00467582

Type: Neutral
Formula: C₁₇H₂₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)CC(C)C

InChI:

InChI=1/C17H29N3O4/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4926 kcal/mol

Physical Properties
Molecular Weight: 339.436 g/mol	logS: -2.01313	SlogP: 0.5925	Reactive groups: 0

Topological Properties
Globularity: 0.0796701	Sterimol/B1: 2.33057	Sterimol/B2: 4.44863	Sterimol/B3: 5.53791
Sterimol/B4: 5.85334	Sterimol/L: 17.5798

Surface and Volume Properties
Accessible surface: 610.855	Positive charged surface: 455.257	Negative charged surface: 155.598	Volume: 334.875
Hydrophobic surface: 401.42	Hydrophilic surface: 209.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.