MMsINC Database Search


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

MMsINC code: MMs02204664

Type: Neutral
Formula: C₂₀H₂₂I₂N₂O

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CC(O)CN1CCCCC1

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/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0321 kcal/mol

Physical Properties
Molecular Weight: 560.217 g/mol	logS: -5.84801	SlogP: 5.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0816662	Sterimol/B1: 3.05991	Sterimol/B2: 3.77384	Sterimol/B3: 3.87824
Sterimol/B4: 10.5411	Sterimol/L: 16.1508

Surface and Volume Properties
Accessible surface: 662.883	Positive charged surface: 321.28	Negative charged surface: 330.154	Volume: 386.375
Hydrophobic surface: 635.813	Hydrophilic surface: 27.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02204665
NANOSIN-ZINC04256475