MMsINC Database Search


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MMsINC code: MMs02376166

Type: Ionized
Formula: C₁₆H₁₉INO₂+

SMILES:

Ic1ccccc1C[NH2+]Cc1cc(OC)cc(OC)c1

InChI:

InChI=1/C16H18INO2/c1-19-14-7-12(8-15(9-14)20-2)10-18-11-13-5-3-4-6-16(13)17/h3-9,18H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9502 kcal/mol

Physical Properties
Molecular Weight: 384.237 g/mol	logS: -3.96117	SlogP: 3.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0949735	Sterimol/B1: 2.6816	Sterimol/B2: 3.35318	Sterimol/B3: 4.51164
Sterimol/B4: 7.55561	Sterimol/L: 15.1541

Surface and Volume Properties
Accessible surface: 574.584	Positive charged surface: 373.586	Negative charged surface: 200.999	Volume: 306.375
Hydrophobic surface: 531.315	Hydrophilic surface: 43.269

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

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:

MMs02376165
NCID-ZINC01870468