MMsINC Database Search


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MMsINC code: MMs01962914

Type: Neutral
Formula: C₂₂H₁₇F₂N₃O

SMILES:

Fc1cccc(F)c1C(=O)Nc1cc2ncn(c2cc1)CCc1ccccc1

InChI:

InChI=1/C22H17F2N3O/c23-17-7-4-8-18(24)21(17)22(28)26-16-9-10-20-19(13-16)25-14-27(20)12-11-15-5-2-1-3-6-15/h1-10,13-14H,11-12H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7076 kcal/mol

Physical Properties
Molecular Weight: 377.394 g/mol	logS: -6.08791	SlogP: 5.07587	Reactive groups: 0

Topological Properties
Globularity: 0.0221266	Sterimol/B1: 2.83763	Sterimol/B2: 3.24213	Sterimol/B3: 3.2854
Sterimol/B4: 6.38956	Sterimol/L: 20.9476

Surface and Volume Properties
Accessible surface: 639.891	Positive charged surface: 341.78	Negative charged surface: 298.111	Volume: 347.25
Hydrophobic surface: 572.558	Hydrophilic surface: 67.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.