MMsINC Database Search


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MMsINC code: MMs01183242

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1cc2c([nH]cc2CN(C(=O)c2c(n(nc2C)C)C)Cc2cccnc2)cc1

InChI:

InChI=1/C22H22FN5O/c1-14-21(15(2)27(3)26-14)22(29)28(12-16-5-4-8-24-10-16)13-17-11-25-20-7-6-18(23)9-19(17)20/h4-11,25H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0223 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -3.24439	SlogP: 4.78694	Reactive groups: 0

Topological Properties
Globularity: 0.14767	Sterimol/B1: 2.33456	Sterimol/B2: 2.46112	Sterimol/B3: 5.30165
Sterimol/B4: 10.6918	Sterimol/L: 15.0867

Surface and Volume Properties
Accessible surface: 615.878	Positive charged surface: 383.208	Negative charged surface: 228.668	Volume: 376
Hydrophobic surface: 515.564	Hydrophilic surface: 100.314

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.