MMsINC Database Search


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

MMsINC code: MMs01581683

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(CC(=O)NNC(=O)C(NC(=O)C)C(C)C)c1c(cccc1C)C

InChI:

InChI=1/C17H25N3O4/c1-10(2)15(18-13(5)21)17(23)20-19-14(22)9-24-16-11(3)7-6-8-12(16)4/h6-8,10,15H,9H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.186 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.12394	SlogP: 0.99034	Reactive groups: 0

Topological Properties
Globularity: 0.0321117	Sterimol/B1: 2.12583	Sterimol/B2: 2.29652	Sterimol/B3: 4.39551
Sterimol/B4: 7.23755	Sterimol/L: 18.9885

Surface and Volume Properties
Accessible surface: 629.522	Positive charged surface: 389.409	Negative charged surface: 240.113	Volume: 330.25
Hydrophobic surface: 458.549	Hydrophilic surface: 170.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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.