MMsINC Database Search


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

MMsINC code: MMs02627148

Type: Neutral
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O(CC(O)C[n+]1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H17N2O2/c15-12-4-6-14(7-5-12)18-11-13(17)10-16-8-2-1-3-9-16/h1-9,13,17H,10-11,15H2/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1813 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -1.35942	SlogP: 1.2626	Reactive groups: 0

Topological Properties
Globularity: 0.054837	Sterimol/B1: 3.60542	Sterimol/B2: 3.62173	Sterimol/B3: 3.72816
Sterimol/B4: 4.04062	Sterimol/L: 17.1069

Surface and Volume Properties
Accessible surface: 501.286	Positive charged surface: 340.094	Negative charged surface: 161.192	Volume: 247.25
Hydrophobic surface: 365.351	Hydrophilic surface: 135.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.