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MMsINC code: MMs03164212

Type: Ionized
Formula: C₂₃H₂₅FN₃O+

SMILES:

Fc1ccccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C23H24FN3O/c1-3-26-10-12-27(13-11-26)23(28)19-15-22(17-6-4-5-7-20(17)24)25-21-9-8-16(2)14-18(19)21/h4-9,14-15H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.385 kcal/mol

Physical Properties
Molecular Weight: 378.471 g/mol	logS: -5.52719	SlogP: 2.70992	Reactive groups: 0

Topological Properties
Globularity: 0.122209	Sterimol/B1: 2.2935	Sterimol/B2: 3.46672	Sterimol/B3: 6.54718
Sterimol/B4: 9.7737	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 660.777	Positive charged surface: 427.885	Negative charged surface: 227.106	Volume: 376.25
Hydrophobic surface: 569.812	Hydrophilic surface: 90.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03164211
PUBCHEM-ZINC04735597