MMsINC Database Search


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MMsINC code: MMs01214313

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1c(ncnc1N(C)C)-c1cc(ccc1C)C

InChI:

InChI=1/C21H21FN4O/c1-13-5-6-14(2)17(11-13)18-19(20(26(3)4)24-12-23-18)25-21(27)15-7-9-16(22)10-8-15/h5-12H,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.333 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -6.1344	SlogP: 4.21784	Reactive groups: 0

Topological Properties
Globularity: 0.239451	Sterimol/B1: 2.42162	Sterimol/B2: 5.89831	Sterimol/B3: 6.44101
Sterimol/B4: 8.39891	Sterimol/L: 12.9418

Surface and Volume Properties
Accessible surface: 606.02	Positive charged surface: 392.435	Negative charged surface: 210.905	Volume: 350.5
Hydrophobic surface: 540.929	Hydrophilic surface: 65.091

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.