MMsINC Database Search


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MMsINC code: MMs03329353

Type: Neutral
Formula: C₂₂H₁₉FN₄

SMILES:

Fc1ccc(cc1)C(Nc1ccccc1)C(n1nnc2c1cccc2)C=C

InChI:

InChI=1/C22H19FN4/c1-2-20(27-21-11-7-6-10-19(21)25-26-27)22(16-12-14-17(23)15-13-16)24-18-8-4-3-5-9-18/h2-15,20,22,24H,1H2/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.464 kcal/mol

Physical Properties
Molecular Weight: 358.42 g/mol	logS: -5.20058	SlogP: 5.3419	Reactive groups: 0

Topological Properties
Globularity: 0.170098	Sterimol/B1: 2.47443	Sterimol/B2: 3.80765	Sterimol/B3: 4.87772
Sterimol/B4: 9.99455	Sterimol/L: 16.1729

Surface and Volume Properties
Accessible surface: 608.645	Positive charged surface: 311.344	Negative charged surface: 297.301	Volume: 350.25
Hydrophobic surface: 523.677	Hydrophilic surface: 84.968

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

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.