MMsINC Database Search


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MMsINC code: MMs00250656

Type: Neutral
Formula: C₂₂H₁₉FN₆O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H19FN6O/c23-19-9-5-4-8-17(19)22(30)28-12-10-27(11-13-28)20-18-14-26-29(21(18)25-15-24-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.366 kcal/mol

Physical Properties
Molecular Weight: 402.433 g/mol	logS: -5.5698	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0377606	Sterimol/B1: 3.6801	Sterimol/B2: 4.02756	Sterimol/B3: 4.49972
Sterimol/B4: 4.80434	Sterimol/L: 20.396

Surface and Volume Properties
Accessible surface: 651.163	Positive charged surface: 408.891	Negative charged surface: 238.121	Volume: 367.875
Hydrophobic surface: 546.537	Hydrophilic surface: 104.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.