MMsINC Database Search


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MMsINC code: MMs01330626

Type: Neutral
Formula: C₁₆H₂₁N₂O₂+

SMILES:

o1cccc1CNC(=O)C[n+]1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O2/c1-16(2,3)13-6-8-18(9-7-13)12-15(19)17-11-14-5-4-10-20-14/h4-10H,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5135 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.70798	SlogP: 2.7138	Reactive groups: 0

Topological Properties
Globularity: 0.0505264	Sterimol/B1: 2.55698	Sterimol/B2: 2.90374	Sterimol/B3: 4.34649
Sterimol/B4: 4.67832	Sterimol/L: 17.7531

Surface and Volume Properties
Accessible surface: 550.245	Positive charged surface: 364.674	Negative charged surface: 185.57	Volume: 284.25
Hydrophobic surface: 401.764	Hydrophilic surface: 148.481

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

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Ions/Tautomers related molecules: no related molecules available.