MMsINC Database Search


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

MMsINC code: MMs02252907

Type: Ionized
Formula: C₁₃H₂₂NO₂+

SMILES:

OC(C([NH2+]CCO)(CC)C)c1ccccc1

InChI:

InChI=1/C13H21NO2/c1-3-13(2,14-9-10-15)12(16)11-7-5-4-6-8-11/h4-8,12,14-16H,3,9-10H2,1-2H3/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4295 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.5521	SlogP: 0.5399	Reactive groups: 0

Topological Properties
Globularity: 0.228858	Sterimol/B1: 2.18707	Sterimol/B2: 2.54496	Sterimol/B3: 4.9972
Sterimol/B4: 7.98148	Sterimol/L: 11.9578

Surface and Volume Properties
Accessible surface: 453.381	Positive charged surface: 331.68	Negative charged surface: 121.7	Volume: 245.75
Hydrophobic surface: 339.267	Hydrophilic surface: 114.114

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

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:

MMs02252906
NCID-ZINC01599650