MMsINC Database Search


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

MMsINC code: MMs02204665

Type: Ionized
Formula: C₂₀H₂₃I₂N₂O+

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CC(O)C[NH+]1CCCCC1

InChI:

InChI=1/C20H22I2N2O/c21-14-4-6-19-17(10-14)18-11-15(22)5-7-20(18)24(19)13-16(25)12-23-8-2-1-3-9-23/h4-7,10-11,16,25H,1-3,8-9,12-13H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.749 kcal/mol

Physical Properties
Molecular Weight: 561.225 g/mol	logS: -5.82362	SlogP: 3.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0905071	Sterimol/B1: 3.37098	Sterimol/B2: 3.7169	Sterimol/B3: 3.81504
Sterimol/B4: 10.2796	Sterimol/L: 15.8209

Surface and Volume Properties
Accessible surface: 664.103	Positive charged surface: 336.875	Negative charged surface: 316.154	Volume: 387.875
Hydrophobic surface: 626.491	Hydrophilic surface: 37.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02204664
NANOSIN-ZINC04256475