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CHEMDIV-ZINC00727897

MMsINC code: MMs00858279

Type: Ionized
Formula: C₂₂H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,18-19H,6,13-14H2,1-2H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0612 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.443 g/mol	logS: -4.13119	SlogP: 1.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0929293	Sterimol/B1: 3.31981	Sterimol/B2: 4.86515	Sterimol/B3: 5.15174
Sterimol/B4: 6.77638	Sterimol/L: 17.5292

Surface and Volume Properties
Accessible surface: 641.542	Positive charged surface: 417.386	Negative charged surface: 224.156	Volume: 374
Hydrophobic surface: 482.788	Hydrophilic surface: 158.754

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

MMs00858271
CHEMDIV-ZINC00727897