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IBS-ZINC01808367

MMsINC code: MMs01776117

Type: Neutral
Formula: C₂₃H₂₄F₂N₂O₃

SMILES:

Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1244 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.452 g/mol	logS: -4.90321	SlogP: 3.3536	Reactive groups: 0

Topological Properties
Globularity: 0.144337	Sterimol/B1: 3.90521	Sterimol/B2: 4.14398	Sterimol/B3: 5.79677
Sterimol/B4: 7.49951	Sterimol/L: 17.827

Surface and Volume Properties
Accessible surface: 676.373	Positive charged surface: 370.016	Negative charged surface: 306.357	Volume: 386.25
Hydrophobic surface: 536.079	Hydrophilic surface: 140.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01776123 IBS-ZINC01808367	MMs01776118 IBS-ZINC01808367	MMs01776121 IBS-ZINC01808367
MMs01776122 IBS-ZINC01808367	MMs01776120 IBS-ZINC01808367	MMs01776124 IBS-ZINC01808367
MMs01776119 IBS-ZINC01808367