MMsINC Database Search


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MMsINC code: MMs03534032

Type: Ionized
Formula: C₁₈H₁₉FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH2+]CCc1ccccc1

InChI:

InChI=1/C18H18FN3/c19-17-8-6-15(7-9-17)18-16(13-21-22-18)12-20-11-10-14-4-2-1-3-5-14/h1-9,13,20H,10-12H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8045 kcal/mol

Physical Properties
Molecular Weight: 296.369 g/mol	logS: -4.05656	SlogP: 2.78827	Reactive groups: 0

Topological Properties
Globularity: 0.0798144	Sterimol/B1: 3.35707	Sterimol/B2: 3.86784	Sterimol/B3: 5.56289
Sterimol/B4: 6.19148	Sterimol/L: 15.2795

Surface and Volume Properties
Accessible surface: 569.959	Positive charged surface: 351.614	Negative charged surface: 218.345	Volume: 300.375
Hydrophobic surface: 489.413	Hydrophilic surface: 80.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03534031
PUBCHEM-ZINC06088073