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CHEMBRIDGE-ZINC04755478

MMsINC code: MMs00784958

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccccc1F

InChI:

InChI=1/C22H22ClFN2O3/c1-25(2)12-5-13-26-19(16-6-3-4-7-17(16)24)18(21(28)22(26)29)20(27)14-8-10-15(23)11-9-14/h3-4,6-11,19,28H,5,12-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.88 g/mol	logS: -4.99153	SlogP: 4.1046	Reactive groups: 1

Topological Properties
Globularity: 0.198586	Sterimol/B1: 4.71388	Sterimol/B2: 4.80102	Sterimol/B3: 5.47989
Sterimol/B4: 8.70673	Sterimol/L: 15.9073

Surface and Volume Properties
Accessible surface: 669.875	Positive charged surface: 396.224	Negative charged surface: 273.65	Volume: 384.625
Hydrophobic surface: 560.377	Hydrophilic surface: 109.498

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

MMs00784965 CHEMBRIDGE-ZINC04755478	MMs00784960 CHEMBRIDGE-ZINC04755478	MMs00784961 CHEMBRIDGE-ZINC04755478
MMs00784963 CHEMBRIDGE-ZINC04755478	MMs00784964 CHEMBRIDGE-ZINC04755478	MMs00784959 CHEMBRIDGE-ZINC04755478
MMs00784962 CHEMBRIDGE-ZINC04755478