MMsINC Database Search


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MMsINC code: MMs01066150

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1cc(NC(=O)c2ccc(cc2)-c2oc(C)c(n2)COc2ccc(cc2)C)ccc1

InChI:

InChI=1/C25H21FN2O3/c1-16-6-12-22(13-7-16)30-15-23-17(2)31-25(28-23)19-10-8-18(9-11-19)24(29)27-21-5-3-4-20(26)14-21/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)=113.111 kcal/mol

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

Topological Properties
Globularity: 0.0246135	Sterimol/B1: 2.5516	Sterimol/B2: 3.5226	Sterimol/B3: 3.76569
Sterimol/B4: 8.29684	Sterimol/L: 23.7532

Surface and Volume Properties
Accessible surface: 730.153	Positive charged surface: 404.23	Negative charged surface: 325.923	Volume: 395.125
Hydrophobic surface: 657.747	Hydrophilic surface: 72.406

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.