MMsINC Database Search


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MMsINC code: MMs01058304

Type: Neutral
Formula: C₂₅H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2

InChI:

InChI=1/C25H23FN2O2/c1-17-6-2-3-7-19(17)16-28-23-9-5-4-8-21(23)22(24(28)25(29)30)15-27-14-18-10-12-20(26)13-11-18/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)=96.0393 kcal/mol

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

Topological Properties
Globularity: 0.191922	Sterimol/B1: 3.38808	Sterimol/B2: 5.84052	Sterimol/B3: 5.97504
Sterimol/B4: 6.20986	Sterimol/L: 15.6426

Surface and Volume Properties
Accessible surface: 661.665	Positive charged surface: 369.722	Negative charged surface: 286.798	Volume: 388.25
Hydrophobic surface: 562.455	Hydrophilic surface: 99.21

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.