MMsINC Database Search


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MMsINC code: MMs00817899

Type: Ionized
Formula: C₂₄H₂₆FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C24H25FN2O/c25-23-8-4-5-9-24(23)27-16-14-26(15-17-27)18-20-10-12-22(13-11-20)28-19-21-6-2-1-3-7-21/h1-13H,14-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.91 kcal/mol

Physical Properties
Molecular Weight: 377.483 g/mol	logS: -5.21579	SlogP: 3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0454504	Sterimol/B1: 2.92074	Sterimol/B2: 3.4079	Sterimol/B3: 4.90078
Sterimol/B4: 5.58296	Sterimol/L: 22.1973

Surface and Volume Properties
Accessible surface: 692.241	Positive charged surface: 453.261	Negative charged surface: 238.98	Volume: 388.875
Hydrophobic surface: 653.148	Hydrophilic surface: 39.093

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

search links for this molecule:

Parent related molecule:

MMs00817898
CHEMBRIDGE-ZINC04980514