MMsINC Database Search


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MMsINC code: MMs02088172

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C22H21FN4O/c23-18-7-3-16(4-8-18)15-22(28)24-19-9-5-17(6-10-19)20-11-12-21(26-25-20)27-13-1-2-14-27/h3-12H,1-2,13-15H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.173 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -5.63223	SlogP: 4.06407	Reactive groups: 0

Topological Properties
Globularity: 0.0262337	Sterimol/B1: 2.48519	Sterimol/B2: 3.38291	Sterimol/B3: 5.04522
Sterimol/B4: 5.73527	Sterimol/L: 20.9407

Surface and Volume Properties
Accessible surface: 657.501	Positive charged surface: 406.115	Negative charged surface: 245.804	Volume: 359.75
Hydrophobic surface: 563.63	Hydrophilic surface: 93.871

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.