MMsINC Database Search


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

MMsINC code: MMs03504669

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

OCC(C(=O)N1CC2[NH+](C(CC2)C1)C)(C)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c1-17(12-20,13-6-4-3-5-7-13)16(21)19-10-14-8-9-15(11-19)18(14)2/h3-7,14-15,20H,8-12H2,1-2H3/p+1/t14-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.169 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -1.935	SlogP: -0.1755	Reactive groups: 0

Topological Properties
Globularity: 0.121606	Sterimol/B1: 2.23223	Sterimol/B2: 3.52183	Sterimol/B3: 4.57128
Sterimol/B4: 6.46002	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 511.431	Positive charged surface: 379.145	Negative charged surface: 132.287	Volume: 301.125
Hydrophobic surface: 416.289	Hydrophilic surface: 95.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03504668
PUBCHEM-ZINC06031993