MMsINC Database Search


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MMsINC code: MMs03572692

Type: Ionized
Formula: C₁₉H₁₉FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H18FN3/c20-18-7-5-15(6-8-18)19-17(11-21-22-19)13-23-10-9-14-3-1-2-4-16(14)12-23/h1-8,11H,9-10,12-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8136 kcal/mol

Physical Properties
Molecular Weight: 308.38 g/mol	logS: -4.30991	SlogP: 2.88977	Reactive groups: 0

Topological Properties
Globularity: 0.332468	Sterimol/B1: 3.43488	Sterimol/B2: 5.35332	Sterimol/B3: 5.50828
Sterimol/B4: 6.21912	Sterimol/L: 12.5298

Surface and Volume Properties
Accessible surface: 536.715	Positive charged surface: 345.566	Negative charged surface: 191.149	Volume: 308.125
Hydrophobic surface: 464.836	Hydrophilic surface: 71.879

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:

MMs03572691
PUBCHEM-ZINC06161387