MMsINC Database Search


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

MMsINC code: MMs03433274

Type: Neutral
Formula: C₂₀H₂₀N₃O₂+

SMILES:

O(C)c1ccc(Nc2[n+](c3c([nH]2)c2c(cc3)cccc2)CCO)cc1

InChI:

InChI=1/C20H19N3O2/c1-25-16-9-7-15(8-10-16)21-20-22-19-17-5-3-2-4-14(17)6-11-18(19)23(20)12-13-24/h2-11,24H,12-13H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9648 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -5.62198	SlogP: 3.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0368603	Sterimol/B1: 2.6226	Sterimol/B2: 3.10809	Sterimol/B3: 4.40723
Sterimol/B4: 9.11536	Sterimol/L: 15.4605

Surface and Volume Properties
Accessible surface: 596.121	Positive charged surface: 400.055	Negative charged surface: 190.423	Volume: 324.875
Hydrophobic surface: 484.648	Hydrophilic surface: 111.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.