MMsINC Database Search


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MMsINC code: MMs01024842

Type: Neutral
Formula: C₂₃H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)Cn1c2c(ccc(OC)c2)c(CNCc2occc2)c1C(O)=O

InChI:

InChI=1/C23H21FN2O4/c1-29-17-8-9-19-20(13-25-12-18-3-2-10-30-18)22(23(27)28)26(21(19)11-17)14-15-4-6-16(24)7-5-15/h2-11,25H,12-14H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0479 kcal/mol

Physical Properties
Molecular Weight: 408.429 g/mol	logS: -5.06434	SlogP: 5.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0750995	Sterimol/B1: 2.23567	Sterimol/B2: 3.63295	Sterimol/B3: 3.82331
Sterimol/B4: 11.2629	Sterimol/L: 17.3021

Surface and Volume Properties
Accessible surface: 673.425	Positive charged surface: 394.28	Negative charged surface: 274.423	Volume: 378.25
Hydrophobic surface: 550.42	Hydrophilic surface: 123.005

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.