MMsINC Database Search


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MMsINC code: MMs01202485

Type: Neutral
Formula: C₂₃H₂₉FN₂O₃

SMILES:

Fc1ccccc1Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(C)c(C)c1C

InChI:

InChI=1/C23H29FN2O3/c1-5-29-23(28)18-10-12-25(13-11-18)22(27)21-16(3)15(2)17(4)26(21)14-19-8-6-7-9-20(19)24/h6-9,18H,5,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.936 kcal/mol

Physical Properties
Molecular Weight: 400.494 g/mol	logS: -3.65662	SlogP: 4.28246	Reactive groups: 0

Topological Properties
Globularity: 0.226265	Sterimol/B1: 2.65297	Sterimol/B2: 6.03231	Sterimol/B3: 6.13818
Sterimol/B4: 7.15195	Sterimol/L: 15.8331

Surface and Volume Properties
Accessible surface: 670.762	Positive charged surface: 451.156	Negative charged surface: 219.605	Volume: 395.875
Hydrophobic surface: 592.683	Hydrophilic surface: 78.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.