MMsINC Database Search


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MMsINC code: MMs01024689

Type: Neutral
Formula: C₂₅H₂₃FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2ccccc2C)c1C(O)=O

InChI:

InChI=1/C25H23FN2O2/c1-17-7-2-3-9-19(17)14-27-15-22-21-11-4-5-12-23(21)28(24(22)25(29)30)16-18-8-6-10-20(26)13-18/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)=77.8614 kcal/mol

Physical Properties
Molecular Weight: 402.469 g/mol	logS: -5.73631	SlogP: 5.92432	Reactive groups: 0

Topological Properties
Globularity: 0.0684378	Sterimol/B1: 2.64885	Sterimol/B2: 3.64644	Sterimol/B3: 3.87439
Sterimol/B4: 8.94645	Sterimol/L: 18.0305

Surface and Volume Properties
Accessible surface: 662.052	Positive charged surface: 368.391	Negative charged surface: 288.881	Volume: 392.625
Hydrophobic surface: 573.086	Hydrophilic surface: 88.966

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.