MMsINC Database Search


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MMsINC code: MMs00904958

Type: Neutral
Formula: C₂₅H₂₈F₂N₂+2

SMILES:

Fc1ccc(cc1)C1[NH+](CCC[NH+]1Cc1ccc(F)cc1)Cc1ccc(cc1)C

InChI:

InChI=1/C25H26F2N2/c1-19-3-5-20(6-4-19)17-28-15-2-16-29(18-21-7-11-23(26)12-8-21)25(28)22-9-13-24(27)14-10-22/h3-14,25H,2,15-18H2,1H3/p+2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8213 kcal/mol

Physical Properties
Molecular Weight: 394.509 g/mol	logS: -5.93646	SlogP: 3.47402	Reactive groups: 0

Topological Properties
Globularity: 0.118877	Sterimol/B1: 3.17091	Sterimol/B2: 3.97184	Sterimol/B3: 5.31456
Sterimol/B4: 8.37913	Sterimol/L: 18.374

Surface and Volume Properties
Accessible surface: 672.682	Positive charged surface: 409.98	Negative charged surface: 262.702	Volume: 402.5
Hydrophobic surface: 654.799	Hydrophilic surface: 17.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00904959
CHEMDIV-ZINC03029449