MMsINC Database Search


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MMsINC code: MMs00143226

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCc1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C22H22FN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2396 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -4.97878	SlogP: 3.63327	Reactive groups: 0

Topological Properties
Globularity: 0.0818971	Sterimol/B1: 2.42918	Sterimol/B2: 2.70589	Sterimol/B3: 4.89825
Sterimol/B4: 10.9464	Sterimol/L: 17.271

Surface and Volume Properties
Accessible surface: 681.873	Positive charged surface: 448.533	Negative charged surface: 233.34	Volume: 379.875
Hydrophobic surface: 582.039	Hydrophilic surface: 99.834

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.