MMsINC Database Search


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MMsINC code: MMs02955570

Type: Neutral
Formula: C₂₅H₁₉IN₂O₃

SMILES:

Ic1ccc(\N=C\c2c3c(cc(C(=O)Nc4ccccc4OC)c2O)cccc3)cc1

InChI:

InChI=1/C25H19IN2O3/c1-31-23-9-5-4-8-22(23)28-25(30)20-14-16-6-2-3-7-19(16)21(24(20)29)15-27-18-12-10-17(26)11-13-18/h2-15,29H,1H3,(H,28,30)/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.117 kcal/mol

Physical Properties
Molecular Weight: 522.342 g/mol	logS: -7.83744	SlogP: 6.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0235794	Sterimol/B1: 2.29294	Sterimol/B2: 3.94579	Sterimol/B3: 6.58611
Sterimol/B4: 6.61049	Sterimol/L: 20.6788

Surface and Volume Properties
Accessible surface: 727.28	Positive charged surface: 386.639	Negative charged surface: 330.371	Volume: 415.25
Hydrophobic surface: 654.12	Hydrophilic surface: 73.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.