MMsINC Database Search


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MMsINC code: MMs00892479

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCC=2CCCCC=2)ccc1F

InChI:

InChI=1/C22H21F2N3O/c23-18-8-7-17(13-19(18)24)27-14-26-20-12-16(6-9-21(20)27)22(28)25-11-10-15-4-2-1-3-5-15/h4,6-9,12-14H,1-3,5,10-11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4988 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -6.22589	SlogP: 4.924	Reactive groups: 0

Topological Properties
Globularity: 0.031123	Sterimol/B1: 3.44698	Sterimol/B2: 3.69456	Sterimol/B3: 4.70931
Sterimol/B4: 4.86805	Sterimol/L: 20.5778

Surface and Volume Properties
Accessible surface: 656.659	Positive charged surface: 397.16	Negative charged surface: 259.499	Volume: 358.125
Hydrophobic surface: 572.783	Hydrophilic surface: 83.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.