MMsINC Database Search


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MMsINC code: MMs01258539

Type: Neutral
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)c2cc(C)c(cc2C)C)C1=O)CC

InChI:

InChI=1/C22H23FN2O3/c1-5-22(16-6-8-17(23)9-7-16)20(27)25(21(28)24-22)12-19(26)18-11-14(3)13(2)10-15(18)4/h6-11H,5,12H2,1-4H3,(H,24,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1136 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -6.14736	SlogP: 4.10246	Reactive groups: 0

Topological Properties
Globularity: 0.0569974	Sterimol/B1: 2.27095	Sterimol/B2: 3.53629	Sterimol/B3: 4.45663
Sterimol/B4: 9.01076	Sterimol/L: 16.2512

Surface and Volume Properties
Accessible surface: 638.386	Positive charged surface: 358.398	Negative charged surface: 279.988	Volume: 363.75
Hydrophobic surface: 527.957	Hydrophilic surface: 110.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.