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MMsINC code: MMs02888165

Type: Ionized
Formula: C₁₈H₁₈FN₂+

SMILES:

Fc1cc2c3c([nH]c2cc1)CC[NH+](C3)Cc1ccccc1

InChI:

InChI=1/C18H17FN2/c19-14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13/h1-7,10,20H,8-9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5639 kcal/mol

Physical Properties
Molecular Weight: 281.354 g/mol	logS: -3.92151	SlogP: 2.98097	Reactive groups: 0

Topological Properties
Globularity: 0.0743321	Sterimol/B1: 3.25897	Sterimol/B2: 4.13161	Sterimol/B3: 4.43902
Sterimol/B4: 4.44893	Sterimol/L: 16.5077

Surface and Volume Properties
Accessible surface: 516.973	Positive charged surface: 326.3	Negative charged surface: 185.245	Volume: 281.125
Hydrophobic surface: 471.998	Hydrophilic surface: 44.975

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02888164
PUBCHEM-ZINC02457670