MMsINC Database Search


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MMsINC code: MMs00185905

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccccc1Cn1c2c(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(14-16-10-6-7-11-17(16)23)21(25-19)24-13-12-15-8-4-3-5-9-15/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)=19.8037 kcal/mol

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

Topological Properties
Globularity: 0.0801533	Sterimol/B1: 2.20443	Sterimol/B2: 2.72197	Sterimol/B3: 4.90237
Sterimol/B4: 10.5893	Sterimol/L: 17.2573

Surface and Volume Properties
Accessible surface: 669.108	Positive charged surface: 456.572	Negative charged surface: 212.536	Volume: 378.5
Hydrophobic surface: 572.507	Hydrophilic surface: 96.601

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.