MMsINC Database Search


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MMsINC code: MMs01159556

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)c2cc(n(c2C)-c2ccccc2OC)-c2ccccc2)cc1

InChI:

InChI=1/C25H21FN2O2/c1-17-21(25(29)27-20-14-12-19(26)13-15-20)16-23(18-8-4-3-5-9-18)28(17)22-10-6-7-11-24(22)30-2/h3-16H,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.543 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -6.56989	SlogP: 5.85272	Reactive groups: 0

Topological Properties
Globularity: 0.0998939	Sterimol/B1: 1.99055	Sterimol/B2: 3.75746	Sterimol/B3: 5.93277
Sterimol/B4: 9.39103	Sterimol/L: 17.615

Surface and Volume Properties
Accessible surface: 664.746	Positive charged surface: 387.65	Negative charged surface: 277.096	Volume: 385.125
Hydrophobic surface: 626.824	Hydrophilic surface: 37.922

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.