MMsINC Database Search


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MMsINC code: MMs00818268

Type: Ionized
Formula: C₂₃H₃₂FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccc(OCCCCCC)cc1

InChI:

InChI=1/C23H31FN2O/c1-2-3-4-7-18-27-21-12-10-20(11-13-21)19-25-14-16-26(17-15-25)23-9-6-5-8-22(23)24/h5-6,8-13H,2-4,7,14-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.634 kcal/mol

Physical Properties
Molecular Weight: 371.52 g/mol	logS: -5.52253	SlogP: 3.9563	Reactive groups: 0

Topological Properties
Globularity: 0.0255472	Sterimol/B1: 2.84136	Sterimol/B2: 4.02549	Sterimol/B3: 4.25343
Sterimol/B4: 5.83177	Sterimol/L: 24.0075

Surface and Volume Properties
Accessible surface: 729.422	Positive charged surface: 539.132	Negative charged surface: 190.29	Volume: 397.5
Hydrophobic surface: 669.512	Hydrophilic surface: 59.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00818267
CHEMBRIDGE-ZINC04980950