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MMsINC code: MMs03736577

Type: Ionized
Formula: C₂₁H₂₅I₂N₂O+

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CC(O)C[NH2+]C1CCCCC1

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/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2104 kcal/mol

Physical Properties
Molecular Weight: 575.252 g/mol	logS: -6.40966	SlogP: 4.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0468671	Sterimol/B1: 3.27472	Sterimol/B2: 3.51951	Sterimol/B3: 3.55039
Sterimol/B4: 10.349	Sterimol/L: 17.9411

Surface and Volume Properties
Accessible surface: 698.265	Positive charged surface: 362.532	Negative charged surface: 325.682	Volume: 405.75
Hydrophobic surface: 655.181	Hydrophilic surface: 43.084

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: 0

search links for this molecule:

Parent related molecule:

MMs03736576
PUBCHEM-ZINC06445382