MMsINC Database Search


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MMsINC code: MMs01060092

Type: Neutral
Formula: C₂₅H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)Nc2ccc(OC)cc2)c(C)c1C

InChI:

InChI=1/C25H23FN2O2/c1-16-17(2)28(15-18-4-7-20(26)8-5-18)24-13-6-19(14-23(16)24)25(29)27-21-9-11-22(30-3)12-10-21/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.685 kcal/mol

Physical Properties
Molecular Weight: 402.469 g/mol	logS: -6.1259	SlogP: 5.97284	Reactive groups: 0

Topological Properties
Globularity: 0.0370967	Sterimol/B1: 2.31284	Sterimol/B2: 2.77498	Sterimol/B3: 4.80642
Sterimol/B4: 9.59652	Sterimol/L: 20.2311

Surface and Volume Properties
Accessible surface: 688.163	Positive charged surface: 404.053	Negative charged surface: 278.305	Volume: 391.25
Hydrophobic surface: 625.449	Hydrophilic surface: 62.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.