MMsINC Database Search


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

MMsINC code: MMs03406708

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

Oc1cc(ccc1)CC[NH+](CCc1ccccc1)CCC

InChI:

InChI=1/C19H25NO/c1-2-13-20(14-11-17-7-4-3-5-8-17)15-12-18-9-6-10-19(21)16-18/h3-10,16,21H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.628 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.28981	SlogP: 2.47224	Reactive groups: 0

Topological Properties
Globularity: 0.0625946	Sterimol/B1: 2.22939	Sterimol/B2: 3.03477	Sterimol/B3: 3.4666
Sterimol/B4: 10.1705	Sterimol/L: 16.7864

Surface and Volume Properties
Accessible surface: 608.663	Positive charged surface: 398.299	Negative charged surface: 210.364	Volume: 318.875
Hydrophobic surface: 529.324	Hydrophilic surface: 79.339

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

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:

MMs03406707
PUBCHEM-ZINC05833398