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MMsINC code: MMs02686862

Type: Ionized
Formula: C₂₁H₂₆FN₂O+

SMILES:

Fc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H25FN2O/c1-16(18-5-3-2-4-6-18)23-21(25)19-11-13-24(14-12-19)15-17-7-9-20(22)10-8-17/h2-10,16,19H,11-15H2,1H3,(H,23,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8753 kcal/mol

Physical Properties
Molecular Weight: 341.45 g/mol	logS: -4.10346	SlogP: 2.8599	Reactive groups: 0

Topological Properties
Globularity: 0.073149	Sterimol/B1: 2.88077	Sterimol/B2: 3.49717	Sterimol/B3: 4.29728
Sterimol/B4: 7.21683	Sterimol/L: 16.8383

Surface and Volume Properties
Accessible surface: 640.97	Positive charged surface: 412.643	Negative charged surface: 228.328	Volume: 352.875
Hydrophobic surface: 573.911	Hydrophilic surface: 67.059

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

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:

MMs02686861
PUBCHEM-ZINC00455582