MMsINC Database Search


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MMsINC code: MMs01036480

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1ccc(NC(=O)CC=2C(=Nc3n(nc(c3)-c3ccccc3)C=2C)C)cc1

InChI:

InChI=1/C22H19FN4O/c1-14-19(12-22(28)25-18-10-8-17(23)9-11-18)15(2)27-21(24-14)13-20(26-27)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.966 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -5.79486	SlogP: 5.055	Reactive groups: 0

Topological Properties
Globularity: 0.070262	Sterimol/B1: 2.40635	Sterimol/B2: 2.85985	Sterimol/B3: 5.35185
Sterimol/B4: 8.1255	Sterimol/L: 19.8358

Surface and Volume Properties
Accessible surface: 643.362	Positive charged surface: 344.333	Negative charged surface: 299.029	Volume: 355.875
Hydrophobic surface: 579.394	Hydrophilic surface: 63.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.