MMsINC Database Search


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MMsINC code: MMs01661376

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccc(NC(=O)Cn2c3c(nc2CNC(=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C23H19FN4O2/c24-17-10-12-18(13-11-17)26-22(29)15-28-20-9-5-4-8-19(20)27-21(28)14-25-23(30)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,30)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2741 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -5.73585	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 0.180754	Sterimol/B1: 2.85448	Sterimol/B2: 2.86645	Sterimol/B3: 5.55723
Sterimol/B4: 8.424	Sterimol/L: 15.5752

Surface and Volume Properties
Accessible surface: 660.51	Positive charged surface: 367.119	Negative charged surface: 293.391	Volume: 375
Hydrophobic surface: 566.681	Hydrophilic surface: 93.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.