MMsINC Database Search


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

MMsINC code: MMs01894763

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)C[NH+]2CCCCC2CC)cc1

InChI:

InChI=1/C20H28N2O2/c1-5-15-8-6-7-11-22(15)13-19(23)20-14(2)21(3)18-10-9-16(24-4)12-17(18)20/h9-10,12,15H,5-8,11,13H2,1-4H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0415 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -3.3941	SlogP: 2.88462	Reactive groups: 0

Topological Properties
Globularity: 0.0963978	Sterimol/B1: 2.8918	Sterimol/B2: 4.03587	Sterimol/B3: 5.28947
Sterimol/B4: 8.0356	Sterimol/L: 15.2098

Surface and Volume Properties
Accessible surface: 601.834	Positive charged surface: 462.918	Negative charged surface: 134.094	Volume: 349.875
Hydrophobic surface: 544.97	Hydrophilic surface: 56.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01894762
IBS-ZINC04808404