MMsINC Database Search


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MMsINC code: MMs00893456

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2ccc(OCC)cc2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C23H23FN2O3/c1-4-29-20-11-9-19(10-12-20)25-23(28)14-26-15(2)21(16(3)27)13-22(26)17-5-7-18(24)8-6-17/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)=116.407 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -5.41195	SlogP: 5.10902	Reactive groups: 0

Topological Properties
Globularity: 0.0844273	Sterimol/B1: 2.74596	Sterimol/B2: 4.87742	Sterimol/B3: 5.54428
Sterimol/B4: 7.91021	Sterimol/L: 18.7081

Surface and Volume Properties
Accessible surface: 678.373	Positive charged surface: 395.807	Negative charged surface: 282.566	Volume: 377.875
Hydrophobic surface: 576.956	Hydrophilic surface: 101.417

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.