MMsINC Database Search


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

MMsINC code: MMs00306694

Type: Neutral
Formula: C₁₅H₁₇N₂O₂+

SMILES:

O(C)c1ccccc1NC(=O)C[n+]1ccccc1C

InChI:

InChI=1/C15H16N2O2/c1-12-7-5-6-10-17(12)11-15(18)16-13-8-3-4-9-14(13)19-2/h3-10H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.148 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -2.35656	SlogP: 2.19622	Reactive groups: 0

Topological Properties
Globularity: 0.0931284	Sterimol/B1: 2.19694	Sterimol/B2: 2.82753	Sterimol/B3: 5.35698
Sterimol/B4: 6.61435	Sterimol/L: 14.5877

Surface and Volume Properties
Accessible surface: 499.728	Positive charged surface: 345.8	Negative charged surface: 153.928	Volume: 257.75
Hydrophobic surface: 443.214	Hydrophilic surface: 56.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.