MMsINC Database Search


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MMsINC code: MMs01190157

Type: Neutral
Formula: C₂₂H₂₃FN₄O

SMILES:

Fc1ccc(-n2nc(C3CC3)c(C(=O)NCc3ncccc3)c2C(C)C)cc1

InChI:

InChI=1/C22H23FN4O/c1-14(2)21-19(22(28)25-13-17-5-3-4-12-24-17)20(15-6-7-15)26-27(21)18-10-8-16(23)9-11-18/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1791 kcal/mol

Physical Properties
Molecular Weight: 378.451 g/mol	logS: -3.9744	SlogP: 4.6036	Reactive groups: 0

Topological Properties
Globularity: 0.131913	Sterimol/B1: 2.04313	Sterimol/B2: 2.97107	Sterimol/B3: 6.30117
Sterimol/B4: 8.84306	Sterimol/L: 16.974

Surface and Volume Properties
Accessible surface: 659.607	Positive charged surface: 398.595	Negative charged surface: 261.011	Volume: 373.125
Hydrophobic surface: 532.761	Hydrophilic surface: 126.846

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.