MMsINC Database Search


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MMsINC code: MMs02055161

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄

SMILES:

Fc1cc(N2CC(NC(=O)c3cc(OC)c(OC)cc3)CC2=O)ccc1

InChI:

InChI=1/C19H19FN2O4/c1-25-16-7-6-12(8-17(16)26-2)19(24)21-14-10-18(23)22(11-14)15-5-3-4-13(20)9-15/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1373 kcal/mol

Physical Properties
Molecular Weight: 358.369 g/mol	logS: -3.84795	SlogP: 2.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0352019	Sterimol/B1: 2.05021	Sterimol/B2: 3.06	Sterimol/B3: 3.89989
Sterimol/B4: 7.43203	Sterimol/L: 18.6303

Surface and Volume Properties
Accessible surface: 618.235	Positive charged surface: 406.809	Negative charged surface: 211.426	Volume: 328.125
Hydrophobic surface: 528.828	Hydrophilic surface: 89.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.