MMsINC Database Search


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MMsINC code: MMs00330477

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H19FN2O3/c19-14-3-1-13(2-4-14)12-20-15-5-6-17(16(11-15)18(22)23)21-7-9-24-10-8-21/h1-6,11,20H,7-10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.662 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -3.43251	SlogP: 3.239	Reactive groups: 0

Topological Properties
Globularity: 0.0679574	Sterimol/B1: 2.42054	Sterimol/B2: 3.12619	Sterimol/B3: 4.82191
Sterimol/B4: 6.26091	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 574.039	Positive charged surface: 386.813	Negative charged surface: 187.227	Volume: 305.625
Hydrophobic surface: 453.574	Hydrophilic surface: 120.465

Pharmacophoric Properties
Hydrogen bond donors: 3	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.