MMsINC Database Search


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MMsINC code: MMs01332632

Type: Neutral
Formula: C₁₉H₁₇IN₂O₃

SMILES:

Ic1ccccc1NC(=O)\C(=C\c1cc(OCC)c(OC)cc1)\C#N

InChI:

InChI=1/C19H17IN2O3/c1-3-25-18-11-13(8-9-17(18)24-2)10-14(12-21)19(23)22-16-7-5-4-6-15(16)20/h4-11H,3H2,1-2H3,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.267 kcal/mol

Physical Properties
Molecular Weight: 448.26 g/mol	logS: -5.66714	SlogP: 4.24418	Reactive groups: 0

Topological Properties
Globularity: 0.0122381	Sterimol/B1: 2.5426	Sterimol/B2: 2.58276	Sterimol/B3: 3.12197
Sterimol/B4: 8.73263	Sterimol/L: 17.7509

Surface and Volume Properties
Accessible surface: 638.259	Positive charged surface: 351.938	Negative charged surface: 286.32	Volume: 346.375
Hydrophobic surface: 522.839	Hydrophilic surface: 115.42

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.