MMsINC Database Search


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MMsINC code: MMs01333191

Type: Neutral
Formula: C₂₀H₁₉IN₂O₂

SMILES:

Ic1ccccc1NC(=O)\C(=C\c1ccccc1OCCCC)\C#N

InChI:

InChI=1/C20H19IN2O2/c1-2-3-12-25-19-11-7-4-8-15(19)13-16(14-22)20(24)23-18-10-6-5-9-17(18)21/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2386 kcal/mol

Physical Properties
Molecular Weight: 446.288 g/mol	logS: -6.33375	SlogP: 5.01578	Reactive groups: 0

Topological Properties
Globularity: 0.014361	Sterimol/B1: 1.969	Sterimol/B2: 2.8535	Sterimol/B3: 2.91506
Sterimol/B4: 10.4708	Sterimol/L: 17.5856

Surface and Volume Properties
Accessible surface: 662.161	Positive charged surface: 349.71	Negative charged surface: 312.451	Volume: 353.75
Hydrophobic surface: 558.866	Hydrophilic surface: 103.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.