MMsINC Database Search


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

MMsINC code: MMs01180834

Type: Neutral
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)CC1CCC=CC1

InChI:

InChI=1/C22H30N2O3/c25-22(20-6-7-21-19(16-20)8-13-27-21)24(17-18-4-2-1-3-5-18)10-9-23-11-14-26-15-12-23/h1-2,6-7,16,18H,3-5,8-15,17H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3813 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -2.8343	SlogP: 1.33507	Reactive groups: 0

Topological Properties
Globularity: 0.109644	Sterimol/B1: 2.28969	Sterimol/B2: 4.91178	Sterimol/B3: 5.70531
Sterimol/B4: 7.85623	Sterimol/L: 16.5356

Surface and Volume Properties
Accessible surface: 657.936	Positive charged surface: 516.367	Negative charged surface: 141.569	Volume: 382
Hydrophobic surface: 550.893	Hydrophilic surface: 107.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01180835
COMGENEX-ZINC06682694