MMsINC Database Search


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MMsINC code: MMs00320575

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO

InChI:

InChI=1/C21H21FN2O4/c1-28-18-7-6-14-10-16(20(26)23-19(14)12-18)13-24(8-3-9-25)21(27)15-4-2-5-17(22)11-15/h2,4-7,10-12,25H,3,8-9,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4381 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -4.40385	SlogP: 2.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0679244	Sterimol/B1: 2.46263	Sterimol/B2: 4.92853	Sterimol/B3: 5.56336
Sterimol/B4: 5.68264	Sterimol/L: 17.6288

Surface and Volume Properties
Accessible surface: 627.888	Positive charged surface: 404.185	Negative charged surface: 223.703	Volume: 352.375
Hydrophobic surface: 477.403	Hydrophilic surface: 150.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.