MMsINC Database Search


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MMsINC code: MMs00704348

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1nc(Nc2cc(OC)ccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3O2/c1-27-14-11-12-20(28-2)19(13-14)25-22-16-8-4-6-10-18(16)24-21(26-22)15-7-3-5-9-17(15)23/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.782 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -7.1474	SlogP: 5.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0598336	Sterimol/B1: 2.19348	Sterimol/B2: 3.34635	Sterimol/B3: 4.5494
Sterimol/B4: 10.7464	Sterimol/L: 13.3557

Surface and Volume Properties
Accessible surface: 627.894	Positive charged surface: 404.738	Negative charged surface: 213.954	Volume: 349.75
Hydrophobic surface: 580.797	Hydrophilic surface: 47.097

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.