MMsINC Database Search


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MMsINC code: MMs03029396

Type: Ionized
Formula: C₁₈H₁₈FN₂+

SMILES:

Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3C)c1ccccc1

InChI:

InChI=1/C18H17FN2/c1-11-10-20-17(12-5-3-2-4-6-12)18-16(11)14-9-13(19)7-8-15(14)21-18/h2-9,11,17,20-21H,10H2,1H3/p+1/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1824 kcal/mol

Physical Properties
Molecular Weight: 281.354 g/mol	logS: -3.99233	SlogP: 3.1724	Reactive groups: 0

Topological Properties
Globularity: 0.107538	Sterimol/B1: 2.63721	Sterimol/B2: 3.39062	Sterimol/B3: 4.03853
Sterimol/B4: 8.16313	Sterimol/L: 14.0196

Surface and Volume Properties
Accessible surface: 505.783	Positive charged surface: 311.518	Negative charged surface: 190.367	Volume: 280.625
Hydrophobic surface: 437.722	Hydrophilic surface: 68.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03029395
PUBCHEM-ZINC03635279