MMsINC Database Search


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MMsINC code: MMs01956594

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)COc1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C23H18FN3O2/c24-17-8-6-15(7-9-17)14-29-18-10-11-19(21(28)12-18)22-20(13-26-23(25)27-22)16-4-2-1-3-5-16/h1-13,28H,14H2,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8157 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -7.18323	SlogP: 5.0829	Reactive groups: 0

Topological Properties
Globularity: 0.0585861	Sterimol/B1: 2.43853	Sterimol/B2: 3.27754	Sterimol/B3: 3.57136
Sterimol/B4: 9.48063	Sterimol/L: 18.2208

Surface and Volume Properties
Accessible surface: 650.005	Positive charged surface: 390.533	Negative charged surface: 254.863	Volume: 362.375
Hydrophobic surface: 495.741	Hydrophilic surface: 154.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.