MMsINC Database Search


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

MMsINC code: MMs00484146

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C(N)C(CC)C)CCC(=O)N

InChI:

InChI=1/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5373 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.05853	SlogP: -0.8053	Reactive groups: 0

Topological Properties
Globularity: 0.129043	Sterimol/B1: 2.42004	Sterimol/B2: 4.13063	Sterimol/B3: 5.20318
Sterimol/B4: 5.89833	Sterimol/L: 14.3373

Surface and Volume Properties
Accessible surface: 489.959	Positive charged surface: 337.177	Negative charged surface: 152.783	Volume: 247.375
Hydrophobic surface: 188.6	Hydrophilic surface: 301.359

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.