MMsINC Database Search


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MMsINC code: MMs00571570

Type: Neutral
Formula: C₂₂H₁₇FN₂O₃

SMILES:

Fc1cc2c(n(cc2C2C3=C(OC(=O)C2)c2c(N(C)C3=O)cccc2)C)cc1

InChI:

InChI=1/C22H17FN2O3/c1-24-11-16(14-9-12(23)7-8-17(14)24)15-10-19(26)28-21-13-5-3-4-6-18(13)25(2)22(27)20(15)21/h3-9,11,15H,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0684 kcal/mol

Physical Properties
Molecular Weight: 376.387 g/mol	logS: -5.1263	SlogP: 4.0948	Reactive groups: 0

Topological Properties
Globularity: 0.171431	Sterimol/B1: 2.31635	Sterimol/B2: 3.9713	Sterimol/B3: 7.19998
Sterimol/B4: 7.78289	Sterimol/L: 15.7327

Surface and Volume Properties
Accessible surface: 590.649	Positive charged surface: 368.412	Negative charged surface: 219.691	Volume: 340.75
Hydrophobic surface: 512.846	Hydrophilic surface: 77.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.