MMsINC Database Search


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

MMsINC code: MMs02464829

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O1CCN(CC1)C(C([NH+]1CCOCC1)C(O)C)c1ccccc1

InChI:

InChI=1/C18H28N2O3/c1-15(21)17(19-7-11-22-12-8-19)18(16-5-3-2-4-6-16)20-9-13-23-14-10-20/h2-6,15,17-18,21H,7-14H2,1H3/p+1/t15-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.408 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -1.83746	SlogP: -0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.567856	Sterimol/B1: 2.22604	Sterimol/B2: 5.27882	Sterimol/B3: 5.89225
Sterimol/B4: 8.51073	Sterimol/L: 12.6849

Surface and Volume Properties
Accessible surface: 545.152	Positive charged surface: 437.087	Negative charged surface: 108.066	Volume: 334.375
Hydrophobic surface: 464.03	Hydrophilic surface: 81.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02464828
NCID-ZINC05464795