MMsINC Database Search


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MMsINC code: MMs00376429

Type: Neutral
Formula: C₂₂H₁₇FN₂O₃

SMILES:

Fc1ccccc1C(=O)Nc1cc(-c2oc3c(n2)cc(cc3)CC)c(O)cc1

InChI:

InChI=1/C22H17FN2O3/c1-2-13-7-10-20-18(11-13)25-22(28-20)16-12-14(8-9-19(16)26)24-21(27)15-5-3-4-6-17(15)23/h3-12,26H,2H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4365 kcal/mol

Physical Properties
Molecular Weight: 376.387 g/mol	logS: -7.59271	SlogP: 5.15417	Reactive groups: 0

Topological Properties
Globularity: 0.0177863	Sterimol/B1: 2.10459	Sterimol/B2: 3.92765	Sterimol/B3: 4.34434
Sterimol/B4: 7.23267	Sterimol/L: 19.9356

Surface and Volume Properties
Accessible surface: 638.962	Positive charged surface: 374.164	Negative charged surface: 264.798	Volume: 344.375
Hydrophobic surface: 507.606	Hydrophilic surface: 131.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.