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MMsINC code: MMs03059093

Type: Ionized
Formula: C₂₃H₂₄FN₂O+

SMILES:

Fc1cc(ccc1)C([NH+]1CCNCC1)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H23FN2O/c24-20-8-4-6-18(16-20)23(26-14-12-25-13-15-26)19-7-5-11-22(17-19)27-21-9-2-1-3-10-21/h1-11,16-17,23,25H,12-15H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.501 kcal/mol

Physical Properties
Molecular Weight: 363.456 g/mol	logS: -4.99331	SlogP: 3.291	Reactive groups: 0

Topological Properties
Globularity: 0.0995506	Sterimol/B1: 3.5709	Sterimol/B2: 4.9654	Sterimol/B3: 5.28359
Sterimol/B4: 6.68588	Sterimol/L: 15.8881

Surface and Volume Properties
Accessible surface: 641.578	Positive charged surface: 412.802	Negative charged surface: 228.776	Volume: 368.25
Hydrophobic surface: 602.003	Hydrophilic surface: 39.575

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

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Parent related molecule:

MMs03059092
PUBCHEM-ZINC03727216