MMsINC Database Search


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MMsINC code: MMs02842104

Type: Ionized
Formula: C₁₇H₂₁INO+

SMILES:

Ic1ccc(cc1)C(OCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H20INO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2908 kcal/mol

Physical Properties
Molecular Weight: 382.265 g/mol	logS: -4.134	SlogP: 2.6372	Reactive groups: 0

Topological Properties
Globularity: 0.206134	Sterimol/B1: 4.15203	Sterimol/B2: 4.18486	Sterimol/B3: 4.81278
Sterimol/B4: 5.97102	Sterimol/L: 14.7928

Surface and Volume Properties
Accessible surface: 557.17	Positive charged surface: 347.671	Negative charged surface: 209.498	Volume: 319.875
Hydrophobic surface: 513.794	Hydrophilic surface: 43.376

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02842103
PUBCHEM-ZINC01999752