MMsINC Database Search


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

MMsINC code: MMs00281067

Type: Neutral
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O=C(C([n+]1cc(ccc1)C(=O)N)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2/c1-11-5-7-13(8-6-11)15(19)12(2)18-9-3-4-14(10-18)16(17)20/h3-10,12H,1-2H3,(H-,17,20)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4471 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.14886	SlogP: 1.92082	Reactive groups: 0

Topological Properties
Globularity: 0.0914959	Sterimol/B1: 3.23768	Sterimol/B2: 3.61816	Sterimol/B3: 4.62035
Sterimol/B4: 5.1504	Sterimol/L: 15.814

Surface and Volume Properties
Accessible surface: 512.981	Positive charged surface: 309.066	Negative charged surface: 203.916	Volume: 268.875
Hydrophobic surface: 348.652	Hydrophilic surface: 164.329

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

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:

Ions/Tautomers related molecules: no related molecules available.