MMsINC Database Search


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

MMsINC code: MMs00115252

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C19H23N2O2/c1-14-7-6-8-15(2)19(14)23-12-16(22)11-21-13-20(3)17-9-4-5-10-18(17)21/h4-10,13,16,22H,11-12H2,1-3H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.585 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.53133	SlogP: 3.14814	Reactive groups: 0

Topological Properties
Globularity: 0.0289614	Sterimol/B1: 2.78635	Sterimol/B2: 2.84353	Sterimol/B3: 3.55303
Sterimol/B4: 7.17889	Sterimol/L: 16.6811

Surface and Volume Properties
Accessible surface: 586.013	Positive charged surface: 399.883	Negative charged surface: 186.129	Volume: 324.625
Hydrophobic surface: 496.287	Hydrophilic surface: 89.726

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