MMsINC Database Search


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MMsINC code: MMs00421340

Type: Neutral
Formula: C₂₅H₂₉FN₂+2

SMILES:

Fc1ccccc1C[NH2+]C1CC[NH+](CC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H27FN2/c26-24-14-8-7-13-22(24)17-27-25-15-16-28(18-20-9-3-1-4-10-20)19-23(25)21-11-5-2-6-12-21/h1-14,23,25,27H,15-19H2/p+2/t23-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3275 kcal/mol

Physical Properties
Molecular Weight: 376.519 g/mol	logS: -5.09191	SlogP: 3.0631	Reactive groups: 0

Topological Properties
Globularity: 0.128659	Sterimol/B1: 3.66003	Sterimol/B2: 4.5582	Sterimol/B3: 4.88265
Sterimol/B4: 7.50096	Sterimol/L: 16.8874

Surface and Volume Properties
Accessible surface: 676.886	Positive charged surface: 425.147	Negative charged surface: 251.739	Volume: 398.75
Hydrophobic surface: 656.579	Hydrophilic surface: 20.307

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

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

MMs00421341
ASINEX-ZINC04981610