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CHEMDIV-ZINC04125740

MMsINC code: MMs00928280

Type: Ionized
Formula: C₂₂H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CCC[NH+](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/h3-5,7-12,19,27H,6,13-14H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7497 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.443 g/mol	logS: -4.23285	SlogP: 2.0341	Reactive groups: 1

Topological Properties
Globularity: 0.248034	Sterimol/B1: 4.25705	Sterimol/B2: 5.06379	Sterimol/B3: 5.81824
Sterimol/B4: 7.55616	Sterimol/L: 15.2763

Surface and Volume Properties
Accessible surface: 650.433	Positive charged surface: 430.403	Negative charged surface: 220.03	Volume: 374.125
Hydrophobic surface: 485.063	Hydrophilic surface: 165.37

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:

MMs00928276
CHEMDIV-ZINC04125740