MMsINC Database Search


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MMsINC code: MMs00890474

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccccc1C1n2c3c(nc2NC(=C1)c1cc(OC)ccc1)cccc3

InChI:

InChI=1/C23H18FN3O/c1-28-16-8-6-7-15(13-16)20-14-22(17-9-2-3-10-18(17)24)27-21-12-5-4-11-19(21)25-23(27)26-20/h2-14,22H,1H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1445 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.69816	SlogP: 5.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0843483	Sterimol/B1: 3.93557	Sterimol/B2: 4.08266	Sterimol/B3: 4.79255
Sterimol/B4: 7.05404	Sterimol/L: 16.6736

Surface and Volume Properties
Accessible surface: 621.529	Positive charged surface: 357.054	Negative charged surface: 264.474	Volume: 354.125
Hydrophobic surface: 552.887	Hydrophilic surface: 68.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.