MMsINC Database Search


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MMsINC code: MMs00893417

Type: Neutral
Formula: C₂₃H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2cc(ccc2)CC)c(C)c(c1)C(=O)C

InChI:

InChI=1/C23H23FN2O2/c1-4-17-6-5-7-20(12-17)25-23(28)14-26-15(2)21(16(3)27)13-22(26)18-8-10-19(24)11-9-18/h5-13H,4,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.502 kcal/mol

Physical Properties
Molecular Weight: 378.447 g/mol	logS: -6.0235	SlogP: 5.27269	Reactive groups: 0

Topological Properties
Globularity: 0.0816035	Sterimol/B1: 3.15065	Sterimol/B2: 4.65935	Sterimol/B3: 6.01146
Sterimol/B4: 6.31429	Sterimol/L: 17.4447

Surface and Volume Properties
Accessible surface: 655.828	Positive charged surface: 368.995	Negative charged surface: 286.832	Volume: 371.375
Hydrophobic surface: 560.006	Hydrophilic surface: 95.822

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.