MMsINC Database Search


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

MMsINC code: MMs00694722

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H26N2O2/c1-17-7-5-6-10-20(17)24-16-19(23)15-21-11-13-22(14-12-21)18-8-3-2-4-9-18/h2-10,19,23H,11-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.982 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.13728	SlogP: 1.13982	Reactive groups: 0

Topological Properties
Globularity: 0.0395967	Sterimol/B1: 2.16217	Sterimol/B2: 2.94171	Sterimol/B3: 4.3684
Sterimol/B4: 6.33504	Sterimol/L: 20.8231

Surface and Volume Properties
Accessible surface: 632.664	Positive charged surface: 441.663	Negative charged surface: 191.001	Volume: 347.5
Hydrophobic surface: 575.924	Hydrophilic surface: 56.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00694721
CHEMBRIDGE-ZINC01592295