MMsINC Database Search


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MMsINC code: MMs00959435

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O₄

SMILES:

Fc1cc(F)ccc1NC(=O)C=1c2c(cc(OC)c(OC)c2)C(=O)N(C=1)CC(C)C

InChI:

InChI=1/C22H22F2N2O4/c1-12(2)10-26-11-16(21(27)25-18-6-5-13(23)7-17(18)24)14-8-19(29-3)20(30-4)9-15(14)22(26)28/h5-9,11-12H,10H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.843 kcal/mol

Physical Properties
Molecular Weight: 416.424 g/mol	logS: -5.24748	SlogP: 4.0734	Reactive groups: 0

Topological Properties
Globularity: 0.0420297	Sterimol/B1: 2.45483	Sterimol/B2: 4.14217	Sterimol/B3: 4.17322
Sterimol/B4: 10.2934	Sterimol/L: 16.2987

Surface and Volume Properties
Accessible surface: 663.203	Positive charged surface: 435.921	Negative charged surface: 227.282	Volume: 372.875
Hydrophobic surface: 564.323	Hydrophilic surface: 98.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.