MMsINC Database Search


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MMsINC code: MMs00544795

Type: Neutral
Formula: C₂₄H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H18FN3O2/c1-29-23-13-17(8-11-22(23)30-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.564 kcal/mol

Physical Properties
Molecular Weight: 399.425 g/mol	logS: -6.43428	SlogP: 5.62018	Reactive groups: 0

Topological Properties
Globularity: 0.028226	Sterimol/B1: 2.27975	Sterimol/B2: 2.63768	Sterimol/B3: 4.59172
Sterimol/B4: 8.27327	Sterimol/L: 22.4474

Surface and Volume Properties
Accessible surface: 703.509	Positive charged surface: 405.629	Negative charged surface: 297.88	Volume: 376.125
Hydrophobic surface: 595.407	Hydrophilic surface: 108.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.