MMsINC Database Search


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

MMsINC code: MMs02067051

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCCNC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C17H25N3O4/c21-16(19-14-5-2-1-3-6-14)13-15(17(22)23)18-7-4-8-20-9-11-24-12-10-20/h1-3,5-6,15,18H,4,7-13H2,(H,19,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4745 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.62281	SlogP: 0.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0364658	Sterimol/B1: 2.52055	Sterimol/B2: 2.83754	Sterimol/B3: 3.75468
Sterimol/B4: 10.9193	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 618.502	Positive charged surface: 457.995	Negative charged surface: 160.507	Volume: 326.25
Hydrophobic surface: 470.75	Hydrophilic surface: 147.752

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02067052
IFLAB-ZINC04939459