MMsINC Database Search


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MMsINC code: MMs01332599

Type: Neutral
Formula: C₁₉H₁₇IN₂O₃

SMILES:

Ic1cc(cc(OCC)c1OCc1ccccc1)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C19H17IN2O3/c1-2-24-17-10-14(8-15(11-21)19(22)23)9-16(20)18(17)25-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,22,23)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3189 kcal/mol

Physical Properties
Molecular Weight: 448.26 g/mol	logS: -5.71717	SlogP: 3.92758	Reactive groups: 1

Topological Properties
Globularity: 0.0444276	Sterimol/B1: 2.48141	Sterimol/B2: 3.01326	Sterimol/B3: 3.54746
Sterimol/B4: 10.0817	Sterimol/L: 18.1272

Surface and Volume Properties
Accessible surface: 621.707	Positive charged surface: 333.768	Negative charged surface: 287.939	Volume: 346.75
Hydrophobic surface: 431.586	Hydrophilic surface: 190.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.