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CHEMDIV-ZINC05021867

MMsINC code: MMs00979293

Type: Neutral
Formula: C₂₅H₂₉FN₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](Cc2ccccc2C)C1c1cc(ccc1)C

InChI:

InChI=1/C25H27FN2/c1-19-8-7-12-21(16-19)25-27(17-22-10-4-3-9-20(22)2)14-15-28(25)18-23-11-5-6-13-24(23)26/h3-13,16,25H,14-15,17-18H2,1-2H3/p+2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8175 kcal/mol

MOE's Descriptors

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

Topological Properties
Globularity: 0.215652	Sterimol/B1: 2.60251	Sterimol/B2: 3.08804	Sterimol/B3: 5.83846
Sterimol/B4: 9.02114	Sterimol/L: 15.3377

Surface and Volume Properties
Accessible surface: 633.418	Positive charged surface: 410.49	Negative charged surface: 222.929	Volume: 400.625
Hydrophobic surface: 602.596	Hydrophilic surface: 30.822

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

MMs00979294
CHEMDIV-ZINC05021867