MMsINC Database Search


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

MMsINC code: MMs02286637

Type: Ionized
Formula: C₁₃H₁₇N₂O₂+

SMILES:

O(C(=O)C([NH3+])C(C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H16N2O2/c1-8(12(14)13(16)17-2)10-7-15-11-6-4-3-5-9(10)11/h3-8,12,15H,14H2,1-2H3/p+1/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.393 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -1.98672	SlogP: 1.0549	Reactive groups: 0

Topological Properties
Globularity: 0.123971	Sterimol/B1: 2.33253	Sterimol/B2: 3.06354	Sterimol/B3: 5.44225
Sterimol/B4: 5.51416	Sterimol/L: 14.328

Surface and Volume Properties
Accessible surface: 459.396	Positive charged surface: 321.919	Negative charged surface: 135.257	Volume: 235.25
Hydrophobic surface: 320.987	Hydrophilic surface: 138.409

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

MMs02286636
NCID-ZINC01645957