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ASINEX-ZINC04125920

MMsINC code: MMs00306081

Type: Ionized
Formula: C₂₂H₂₄FN₂O₃+

SMILES:

Fc1ccccc1C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C

InChI:

InChI=1/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/p+1/b20-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.107 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.443 g/mol	logS: -4.505	SlogP: 1.79582	Reactive groups: 1

Topological Properties
Globularity: 0.212956	Sterimol/B1: 2.83481	Sterimol/B2: 2.97278	Sterimol/B3: 7.29857
Sterimol/B4: 8.16368	Sterimol/L: 15.8597

Surface and Volume Properties
Accessible surface: 627.279	Positive charged surface: 426.943	Negative charged surface: 200.336	Volume: 373.25
Hydrophobic surface: 460.911	Hydrophilic surface: 166.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00306077
ASINEX-ZINC04125920