MMsINC Database Search


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

MMsINC code: MMs02856025

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)COC(=O)c1ccc(NCCC)cc1

InChI:

InChI=1/C17H26N2O4/c1-2-7-18-15-5-3-14(4-6-15)17(21)23-13-16(20)12-19-8-10-22-11-9-19/h3-6,16,18,20H,2,7-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5637 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -2.05449	SlogP: -0.0587	Reactive groups: 0

Topological Properties
Globularity: 0.0274132	Sterimol/B1: 2.21344	Sterimol/B2: 3.27879	Sterimol/B3: 3.52142
Sterimol/B4: 7.92499	Sterimol/L: 19.7953

Surface and Volume Properties
Accessible surface: 630.615	Positive charged surface: 489.876	Negative charged surface: 140.739	Volume: 329.5
Hydrophobic surface: 492.511	Hydrophilic surface: 138.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02856024
PUBCHEM-ZINC02020729