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MMsINC code: MMs00979189

Type: Neutral
Formula: C₂₅H₂₉FN₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](Cc2ccc(cc2)C)C1c1ccc(cc1)C

InChI:

InChI=1/C25H27FN2/c1-19-7-11-21(12-8-19)17-27-15-16-28(18-23-5-3-4-6-24(23)26)25(27)22-13-9-20(2)10-14-22/h3-14,25H,15-18H2,1-2H3/p+2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7163 kcal/mol

Physical Properties
Molecular Weight: 376.519 g/mol	logS: -5.91363	SlogP: 3.25324	Reactive groups: 0

Topological Properties
Globularity: 0.102338	Sterimol/B1: 2.56244	Sterimol/B2: 4.21198	Sterimol/B3: 5.31188
Sterimol/B4: 9.25978	Sterimol/L: 17.8093

Surface and Volume Properties
Accessible surface: 680.087	Positive charged surface: 437.835	Negative charged surface: 242.252	Volume: 399
Hydrophobic surface: 656.849	Hydrophilic surface: 23.238

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

MMs00979190
CHEMDIV-ZINC05014105