MMsINC Database Search


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MMsINC code: MMs00455182

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄

SMILES:

Fc1cc(NC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)c(cc1)C

InChI:

InChI=1/C21H25FN2O4/c1-12(2)19(21(26)23-18-10-15(22)7-6-13(18)3)24-20(25)14-8-16(27-4)11-17(9-14)28-5/h6-12,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.662 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -4.8144	SlogP: 3.54442	Reactive groups: 0

Topological Properties
Globularity: 0.0631006	Sterimol/B1: 2.46562	Sterimol/B2: 4.6519	Sterimol/B3: 5.57964
Sterimol/B4: 6.14475	Sterimol/L: 18.398

Surface and Volume Properties
Accessible surface: 661.521	Positive charged surface: 433.481	Negative charged surface: 228.04	Volume: 366.375
Hydrophobic surface: 562.979	Hydrophilic surface: 98.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.