MMsINC Database Search


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MMsINC code: MMs03817462

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)-c1c(C(=O)N)c(n(Cc2cc3OCOc3cc2)c1CC)C

InChI:

InChI=1/C22H21FN2O3/c1-3-17-21(15-5-4-6-16(23)10-15)20(22(24)26)13(2)25(17)11-14-7-8-18-19(9-14)28-12-27-18/h4-10H,3,11-12H2,1-2H3,(H2,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9511 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.24714	SlogP: 4.30729	Reactive groups: 0

Topological Properties
Globularity: 0.204262	Sterimol/B1: 2.1943	Sterimol/B2: 2.81151	Sterimol/B3: 6.76749
Sterimol/B4: 7.23466	Sterimol/L: 15.659

Surface and Volume Properties
Accessible surface: 612.166	Positive charged surface: 374.808	Negative charged surface: 237.358	Volume: 360.25
Hydrophobic surface: 431.697	Hydrophilic surface: 180.469

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.