MMsINC Database Search


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MMsINC code: MMs01721130

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄

SMILES:

Fc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H21FN2O4/c1-12(2)17(23-18(24)15-6-4-5-7-16(15)21)19(25)22-14-10-8-13(9-11-14)20(26)27-3/h4-12,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.629 kcal/mol

Physical Properties
Molecular Weight: 372.396 g/mol	logS: -4.9349	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0544274	Sterimol/B1: 2.16957	Sterimol/B2: 3.57443	Sterimol/B3: 4.28063
Sterimol/B4: 8.21275	Sterimol/L: 19.4254

Surface and Volume Properties
Accessible surface: 640.056	Positive charged surface: 386.819	Negative charged surface: 253.237	Volume: 348.5
Hydrophobic surface: 507.687	Hydrophilic surface: 132.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.