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PUBCHEM-ZINC04624043

MMsINC code: MMs03142798

Type: Ionized
Formula: C₂₃H₂₆FN₂O₃+

SMILES:

Fc1ccccc1C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H25FN2O3/c1-14-9-10-15(2)17(13-14)21(27)19-20(16-7-5-6-8-18(16)24)26(12-11-25(3)4)23(29)22(19)28/h5-10,13,19-20H,11-12H2,1-4H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4542 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.47 g/mol	logS: -4.87726	SlogP: 1.63404	Reactive groups: 0

Topological Properties
Globularity: 0.0772819	Sterimol/B1: 2.35071	Sterimol/B2: 3.31796	Sterimol/B3: 4.60538
Sterimol/B4: 9.42872	Sterimol/L: 17.2058

Surface and Volume Properties
Accessible surface: 654.068	Positive charged surface: 426.712	Negative charged surface: 227.357	Volume: 392.875
Hydrophobic surface: 509.245	Hydrophilic surface: 144.823

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:

MMs03142797
PUBCHEM-ZINC04624043