MMsINC Database Search


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MMsINC code: MMs02810330

Type: Neutral
Formula: C₂₃H₂₅F₂N₂O+

SMILES:

FC(F)Oc1ccc(cc1)-c1[n+]2c(n(c1)-c1ccc(cc1)CC)CCCCC2

InChI:

InChI=1/C23H25F2N2O/c1-2-17-7-11-19(12-8-17)27-16-21(26-15-5-3-4-6-22(26)27)18-9-13-20(14-10-18)28-23(24)25/h7-14,16,23H,2-6,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.114 kcal/mol

Physical Properties
Molecular Weight: 383.462 g/mol	logS: -5.71616	SlogP: 6.00824	Reactive groups: 0

Topological Properties
Globularity: 0.0418375	Sterimol/B1: 2.56646	Sterimol/B2: 3.20583	Sterimol/B3: 3.92286
Sterimol/B4: 8.74194	Sterimol/L: 19.2782

Surface and Volume Properties
Accessible surface: 644.476	Positive charged surface: 409.155	Negative charged surface: 235.321	Volume: 370.25
Hydrophobic surface: 507.385	Hydrophilic surface: 137.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.