MMsINC Database Search


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MMsINC code: MMs01215730

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1cc(NC(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H23FN4O/c1-14-8-10-17(11-9-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-16-7-5-6-15(22)12-16/h5-13H,1-4H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.639 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -5.40482	SlogP: 5.26132	Reactive groups: 0

Topological Properties
Globularity: 0.0567673	Sterimol/B1: 2.34836	Sterimol/B2: 3.42933	Sterimol/B3: 3.71312
Sterimol/B4: 11.5317	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 660.704	Positive charged surface: 377.573	Negative charged surface: 283.131	Volume: 355.625
Hydrophobic surface: 557.471	Hydrophilic surface: 103.233

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

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Ions/Tautomers related molecules: no related molecules available.