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MMsINC code: MMs00277182

Type: Neutral
Formula: C₂₃H₂₄FN₂+

SMILES:

Fc1ccc(cc1)CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H23FN2/c1-2-26-22-6-4-3-5-20(22)21-15-18(9-12-23(21)26)16-25-14-13-17-7-10-19(24)11-8-17/h3-12,15,25H,2,13-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5161 kcal/mol

Physical Properties
Molecular Weight: 347.457 g/mol	logS: -5.58314	SlogP: 4.79237	Reactive groups: 0

Topological Properties
Globularity: 0.0240922	Sterimol/B1: 2.29435	Sterimol/B2: 3.06676	Sterimol/B3: 3.47406
Sterimol/B4: 8.26498	Sterimol/L: 19.4279

Surface and Volume Properties
Accessible surface: 650.536	Positive charged surface: 395.799	Negative charged surface: 243.609	Volume: 361.25
Hydrophobic surface: 598.501	Hydrophilic surface: 52.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs00277183
ASINEX-ZINC02738303