MMsINC Database Search


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MMsINC code: MMs00273251

Type: Tautomer
Formula: C₁₅H₁₇FN+

SMILES:

Fc1ccc(cc1)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C15H16FN/c16-15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1819 kcal/mol

Physical Properties
Molecular Weight: 230.306 g/mol	logS: -3.22534	SlogP: 2.39817	Reactive groups: 0

Topological Properties
Globularity: 0.03531	Sterimol/B1: 2.90172	Sterimol/B2: 3.25112	Sterimol/B3: 3.65062
Sterimol/B4: 3.65241	Sterimol/L: 16.7712

Surface and Volume Properties
Accessible surface: 490.039	Positive charged surface: 298.974	Negative charged surface: 191.066	Volume: 244.5
Hydrophobic surface: 458.536	Hydrophilic surface: 31.503

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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Parent related molecule:

MMs00273250
ASINEX-ZINC02492115