MMsINC Database Search


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MMsINC code: MMs01066149

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)c1ccc(cc1)-c1oc(C)c(n1)COc1ccc(cc1)C

InChI:

InChI=1/C25H21FN2O3/c1-16-7-13-20(14-8-16)30-15-23-17(2)31-25(28-23)19-11-9-18(10-12-19)24(29)27-22-6-4-3-5-21(22)26/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.228 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -7.90855	SlogP: 6.19524	Reactive groups: 0

Topological Properties
Globularity: 0.0177582	Sterimol/B1: 2.66211	Sterimol/B2: 3.38098	Sterimol/B3: 3.94219
Sterimol/B4: 8.19084	Sterimol/L: 23.7623

Surface and Volume Properties
Accessible surface: 730.853	Positive charged surface: 403.569	Negative charged surface: 327.284	Volume: 392.25
Hydrophobic surface: 658.263	Hydrophilic surface: 72.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.