MMsINC Database Search


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MMsINC code: MMs01668019

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC#N)=O

InChI:

InChI=1/C23H17FN2O2/c24-17-10-8-15(9-11-17)14-16-4-3-6-19-21(23(27)28-13-12-25)18-5-1-2-7-20(18)26-22(16)19/h1-2,5,7-11,14H,3-4,6,13H2/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.731 kcal/mol

Physical Properties
Molecular Weight: 372.399 g/mol	logS: -6.0183	SlogP: 4.93115	Reactive groups: 0

Topological Properties
Globularity: 0.0474722	Sterimol/B1: 3.38783	Sterimol/B2: 3.64767	Sterimol/B3: 4.10426
Sterimol/B4: 8.79918	Sterimol/L: 17.1538

Surface and Volume Properties
Accessible surface: 622.723	Positive charged surface: 340.53	Negative charged surface: 276.786	Volume: 350.25
Hydrophobic surface: 482.536	Hydrophilic surface: 140.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.