MMsINC Database Search


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MMsINC code: MMs00164489

Type: Neutral
Formula: C₂₂H₂₁FN₄O₃

SMILES:

Fc1ccccc1Cn1c2c(nc1OCCc1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C22H21FN4O3/c1-25-19-18(20(28)26(2)22(25)29)27(14-16-10-6-7-11-17(16)23)21(24-19)30-13-12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2139 kcal/mol

Physical Properties
Molecular Weight: 408.433 g/mol	logS: -5.2327	SlogP: 3.60017	Reactive groups: 0

Topological Properties
Globularity: 0.0816907	Sterimol/B1: 2.20387	Sterimol/B2: 2.72529	Sterimol/B3: 4.8887
Sterimol/B4: 10.6927	Sterimol/L: 17.0775

Surface and Volume Properties
Accessible surface: 671.826	Positive charged surface: 454.947	Negative charged surface: 216.879	Volume: 377
Hydrophobic surface: 580.483	Hydrophilic surface: 91.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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.