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MMsINC code: MMs00263596

Type: Tautomer
Formula: C₂₆H₃₀FN₃+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C26H28FN3/c1-2-30-25-10-6-4-8-22(25)23-17-20(11-12-26(23)30)18-28-13-15-29(16-14-28)19-21-7-3-5-9-24(21)27/h3-12,17H,2,13-16,18-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.814 kcal/mol

Physical Properties
Molecular Weight: 403.545 g/mol	logS: -5.67496	SlogP: 3.2363	Reactive groups: 0

Topological Properties
Globularity: 0.105332	Sterimol/B1: 2.35601	Sterimol/B2: 4.31532	Sterimol/B3: 5.02726
Sterimol/B4: 8.42539	Sterimol/L: 18.7655

Surface and Volume Properties
Accessible surface: 705.835	Positive charged surface: 471.114	Negative charged surface: 223.574	Volume: 422
Hydrophobic surface: 642.811	Hydrophilic surface: 63.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00263595
ASINEX-ZINC02086673