MMsINC Database Search


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

MMsINC code: MMs02218835

Type: Neutral
Formula: C₁₄H₁₉N₂O₂+

SMILES:

OC(=O)C([N+](C)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6454 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.47316	SlogP: 1.86977	Reactive groups: 0

Topological Properties
Globularity: 0.123927	Sterimol/B1: 2.67453	Sterimol/B2: 3.14329	Sterimol/B3: 3.87133
Sterimol/B4: 6.1462	Sterimol/L: 12.853

Surface and Volume Properties
Accessible surface: 454.738	Positive charged surface: 327.093	Negative charged surface: 123.631	Volume: 249.25
Hydrophobic surface: 304.79	Hydrophilic surface: 149.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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.