MMsINC Database Search


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MMsINC code: MMs03906578

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)-c1c(C(=O)N)c(n(CCCO)c1CCC(OC)=O)C

InChI:

InChI=1/C19H23FN2O4/c1-12-17(19(21)25)18(13-4-6-14(20)7-5-13)15(8-9-16(24)26-2)22(12)10-3-11-23/h4-7,23H,3,8-11H2,1-2H3,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1251 kcal/mol

Physical Properties
Molecular Weight: 362.401 g/mol	logS: -3.48625	SlogP: 2.45589	Reactive groups: 1

Topological Properties
Globularity: 0.120848	Sterimol/B1: 2.13446	Sterimol/B2: 3.17672	Sterimol/B3: 3.77706
Sterimol/B4: 11.1651	Sterimol/L: 14.4449

Surface and Volume Properties
Accessible surface: 623.113	Positive charged surface: 409.567	Negative charged surface: 213.545	Volume: 345.125
Hydrophobic surface: 432.489	Hydrophilic surface: 190.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.