MMsINC Database Search


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MMsINC code: MMs01186994

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1cc(-n2nc(CC(C)C)c(C(=O)NCc3ccncc3)c2C)ccc1

InChI:

InChI=1/C21H23FN4O/c1-14(2)11-19-20(21(27)24-13-16-7-9-23-10-8-16)15(3)26(25-19)18-6-4-5-17(22)12-18/h4-10,12,14H,11,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9298 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.34865	SlogP: 4.10969	Reactive groups: 0

Topological Properties
Globularity: 0.0922935	Sterimol/B1: 2.44177	Sterimol/B2: 4.01218	Sterimol/B3: 5.20274
Sterimol/B4: 9.07176	Sterimol/L: 16.6532

Surface and Volume Properties
Accessible surface: 648.186	Positive charged surface: 417.598	Negative charged surface: 230.588	Volume: 362
Hydrophobic surface: 550.814	Hydrophilic surface: 97.372

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.