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MMsINC code: MMs02168776

Type: Ionized
Formula: C₂₃H₂₄FN₂O+

SMILES:

Fc1cc2c(cc(cc2)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C23H23FN2O/c24-21-9-8-19-14-17(6-7-20(19)15-21)16-26-12-10-22(11-13-26)25-23(27)18-4-2-1-3-5-18/h1-9,14-15,22H,10-13,16H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9413 kcal/mol

Physical Properties
Molecular Weight: 363.456 g/mol	logS: -5.89765	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0786619	Sterimol/B1: 2.99309	Sterimol/B2: 3.7401	Sterimol/B3: 4.70966
Sterimol/B4: 6.71077	Sterimol/L: 19.6311

Surface and Volume Properties
Accessible surface: 657.408	Positive charged surface: 398.946	Negative charged surface: 248.136	Volume: 364.875
Hydrophobic surface: 598.653	Hydrophilic surface: 58.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02168775
MAYBRIDGE-ZINC04336620