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CHEMBRIDGE-ZINC04845985

MMsINC code: MMs00802414

Type: Neutral
Formula: C₂₃H₂₄F₂N₂O₃

SMILES:

Fc1ccc(cc1)C1N(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(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(25)12-8-16/h5-12,20,29H,3-4,13-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1439 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.452 g/mol	logS: -5.00487	SlogP: 3.9804	Reactive groups: 1

Topological Properties
Globularity: 0.132627	Sterimol/B1: 3.37815	Sterimol/B2: 4.4808	Sterimol/B3: 5.4903
Sterimol/B4: 6.68755	Sterimol/L: 16.7334

Surface and Volume Properties
Accessible surface: 650.34	Positive charged surface: 378.058	Negative charged surface: 272.281	Volume: 388.375
Hydrophobic surface: 507.389	Hydrophilic surface: 142.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00802415 CHEMBRIDGE-ZINC04845985	MMs00802417 CHEMBRIDGE-ZINC04845985	MMs00802419 CHEMBRIDGE-ZINC04845985
MMs00802420 CHEMBRIDGE-ZINC04845985	MMs00802421 CHEMBRIDGE-ZINC04845985	MMs00802418 CHEMBRIDGE-ZINC04845985
MMs00802416 CHEMBRIDGE-ZINC04845985