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CHEMDIV-ZINC04125740

MMsINC code: MMs00928276

Type: Neutral
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-9-11-17(23)12-10-15)18(21(27)22(25)28)20(26)16-7-4-3-5-8-16/h3-5,7-12,18-19H,6,13-14H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.573 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -4.15558	SlogP: 2.8244	Reactive groups: 0

Topological Properties
Globularity: 0.126583	Sterimol/B1: 3.52683	Sterimol/B2: 4.54341	Sterimol/B3: 5.028
Sterimol/B4: 8.77928	Sterimol/L: 17.4403

Surface and Volume Properties
Accessible surface: 655.791	Positive charged surface: 399.684	Negative charged surface: 256.107	Volume: 368
Hydrophobic surface: 556.726	Hydrophilic surface: 99.065

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

MMs00928281 CHEMDIV-ZINC04125740	MMs00928280 CHEMDIV-ZINC04125740	MMs00928277 CHEMDIV-ZINC04125740
MMs00928279 CHEMDIV-ZINC04125740	MMs00928278 CHEMDIV-ZINC04125740	MMs00928282 CHEMDIV-ZINC04125740
MMs00928283 CHEMDIV-ZINC04125740