MMsINC Database Search


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

IFLAB-ZINC04554440

MMsINC code: MMs02059172

Type: Ionized
Formula: C₁₉H₂₈N₃O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCCC)c1cc2OCOc2cc1

InChI:

InChI=1/C19H27N3O5/c1-2-3-6-20-18(23)19(24)21-12-15(22-7-9-25-10-8-22)14-4-5-16-17(11-14)27-13-26-16/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,20,23)(H,21,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0726 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -2.86786	SlogP: -0.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0535107	Sterimol/B1: 3.37149	Sterimol/B2: 3.81771	Sterimol/B3: 4.41988
Sterimol/B4: 8.90429	Sterimol/L: 18.8956

Surface and Volume Properties
Accessible surface: 668.497	Positive charged surface: 525.727	Negative charged surface: 142.77	Volume: 366.5
Hydrophobic surface: 482.387	Hydrophilic surface: 186.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02059171
IFLAB-ZINC04554440