MMsINC Database Search


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MMsINC code: MMs02741461

Type: Neutral
Formula: C₁₇H₁₈IN₂O₂+

SMILES:

Ic1ccc(OCC(O)Cn2c3c([n+](c2)C)cccc3)cc1

InChI:

InChI=1/C17H18IN2O2/c1-19-12-20(17-5-3-2-4-16(17)19)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,12,14,21H,10-11H2,1H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7734 kcal/mol

Physical Properties
Molecular Weight: 409.247 g/mol	logS: -4.20191	SlogP: 3.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0564981	Sterimol/B1: 2.41999	Sterimol/B2: 3.627	Sterimol/B3: 3.96671
Sterimol/B4: 7.50734	Sterimol/L: 18.5832

Surface and Volume Properties
Accessible surface: 601.263	Positive charged surface: 349.27	Negative charged surface: 251.994	Volume: 318.5
Hydrophobic surface: 503.832	Hydrophilic surface: 97.431

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

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Ions/Tautomers related molecules: no related molecules available.