MMsINC Database Search


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MMsINC code: MMs02324028

Type: Ionized
Formula: C₂₃H₂₈FN₂O+

SMILES:

Fc1ccc(cc1)/C(=C(\CC)/c1ccc(OCC[NH+](CC)CC)cc1)/C#N

InChI:

InChI=1/C23H27FN2O/c1-4-22(23(17-25)19-7-11-20(24)12-8-19)18-9-13-21(14-10-18)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3/p+1/b23-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.838 kcal/mol

Physical Properties
Molecular Weight: 367.488 g/mol	logS: -5.73802	SlogP: 3.97358	Reactive groups: 0

Topological Properties
Globularity: 0.0845725	Sterimol/B1: 2.19724	Sterimol/B2: 2.5626	Sterimol/B3: 5.0516
Sterimol/B4: 10.0415	Sterimol/L: 18.8656

Surface and Volume Properties
Accessible surface: 676.866	Positive charged surface: 450.78	Negative charged surface: 226.087	Volume: 389
Hydrophobic surface: 531.245	Hydrophilic surface: 145.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02324027
NCID-ZINC01692242