MMsINC Database Search


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MMsINC code: MMs00234668

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(OCC)c(NC(=O)CCC)cc1OCC

InChI:

InChI=1/C21H25FN2O4/c1-4-7-20(25)23-16-12-19(28-6-3)17(13-18(16)27-5-2)24-21(26)14-8-10-15(22)11-9-14/h8-13H,4-7H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.402 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -5.33147	SlogP: 4.614	Reactive groups: 0

Topological Properties
Globularity: 0.0369725	Sterimol/B1: 2.4591	Sterimol/B2: 3.87816	Sterimol/B3: 6.47437
Sterimol/B4: 8.06205	Sterimol/L: 19.8108

Surface and Volume Properties
Accessible surface: 713.454	Positive charged surface: 480.687	Negative charged surface: 232.766	Volume: 373.125
Hydrophobic surface: 568.897	Hydrophilic surface: 144.557

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.