MMsINC Database Search


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MMsINC code: MMs00893502

Type: Neutral
Formula: C₂₃H₂₉FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)N2CCCCC2CC)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C23H29FN2O3/c1-4-19-8-6-7-13-25(19)22(27)15-26-16(3)20(23(28)29-5-2)14-21(26)17-9-11-18(24)12-10-17/h9-12,14,19H,4-8,13,15H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.455 kcal/mol

Physical Properties
Molecular Weight: 400.494 g/mol	logS: -4.78431	SlogP: 4.83682	Reactive groups: 0

Topological Properties
Globularity: 0.134255	Sterimol/B1: 2.39116	Sterimol/B2: 2.448	Sterimol/B3: 7.14131
Sterimol/B4: 9.45726	Sterimol/L: 17.8401

Surface and Volume Properties
Accessible surface: 671.893	Positive charged surface: 442.776	Negative charged surface: 229.117	Volume: 393.5
Hydrophobic surface: 579.021	Hydrophilic surface: 92.872

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.