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MMsINC code: MMs03736576

Type: Neutral
Formula: C₂₁H₂₄I₂N₂O

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CC(O)CNC1CCCCC1

InChI:

InChI=1/C21H24I2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h6-11,16-17,24,26H,1-5,12-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2002 kcal/mol

Physical Properties
Molecular Weight: 574.244 g/mol	logS: -6.43405	SlogP: 5.5533	Reactive groups: 0

Topological Properties
Globularity: 0.0396498	Sterimol/B1: 3.32655	Sterimol/B2: 3.46585	Sterimol/B3: 3.61987
Sterimol/B4: 10.0065	Sterimol/L: 18.2639

Surface and Volume Properties
Accessible surface: 700	Positive charged surface: 341.751	Negative charged surface: 346.524	Volume: 400
Hydrophobic surface: 656.898	Hydrophilic surface: 43.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03736577
PUBCHEM-ZINC06445382