MMsINC Database Search


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MMsINC code: MMs01024695

Type: Neutral
Formula: C₂₅H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2cc(OC)ccc2)c1C(O)=O

InChI:

InChI=1/C25H23FN2O3/c1-31-20-9-5-6-17(13-20)14-27-15-22-21-10-2-3-11-23(21)28(24(22)25(29)30)16-18-7-4-8-19(26)12-18/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6492 kcal/mol

Physical Properties
Molecular Weight: 418.468 g/mol	logS: -5.31277	SlogP: 5.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0588437	Sterimol/B1: 2.91636	Sterimol/B2: 4.89517	Sterimol/B3: 5.14495
Sterimol/B4: 6.21861	Sterimol/L: 19.5403

Surface and Volume Properties
Accessible surface: 699.507	Positive charged surface: 423.842	Negative charged surface: 270.234	Volume: 399.25
Hydrophobic surface: 589.815	Hydrophilic surface: 109.692

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.