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PUBCHEM-ZINC05444309

MMsINC code: MMs03270830

Type: Ionized
Formula: C₂₃H₂₆FN₂O₃+

SMILES:

Fc1ccccc1C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,19-20H,3-4,14-15H2,1-2H3/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.47 g/mol	logS: -4.58384	SlogP: 1.7974	Reactive groups: 0

Topological Properties
Globularity: 0.159631	Sterimol/B1: 4.11464	Sterimol/B2: 5.05602	Sterimol/B3: 5.44957
Sterimol/B4: 7.72962	Sterimol/L: 16.9962

Surface and Volume Properties
Accessible surface: 678.497	Positive charged surface: 394.047	Negative charged surface: 284.45	Volume: 392.625
Hydrophobic surface: 539.145	Hydrophilic surface: 139.352

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:

MMs03270829
PUBCHEM-ZINC05444309