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MMsINC code: MMs00928400

Type: Neutral
Formula: C₂₄H₂₈FN₂+

SMILES:

Fc1cc2c3c([nH]c2cc1)CC[NH+](C3)Cc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C24H27FN2/c25-20-10-11-23-21(14-20)22-16-27(13-12-24(22)26-23)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-11,14,18,26H,1-5,12-13,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5263 kcal/mol

Physical Properties
Molecular Weight: 363.5 g/mol	logS: -6.86949	SlogP: 5.02867	Reactive groups: 0

Topological Properties
Globularity: 0.0601038	Sterimol/B1: 2.96739	Sterimol/B2: 3.03665	Sterimol/B3: 4.83691
Sterimol/B4: 5.42248	Sterimol/L: 20.232

Surface and Volume Properties
Accessible surface: 654.976	Positive charged surface: 463.79	Negative charged surface: 185.415	Volume: 376.125
Hydrophobic surface: 608.82	Hydrophilic surface: 46.156

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

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Ions/Tautomers related molecules

MMs00928401
CHEMDIV-ZINC04130955