MMsINC Database Search


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MMsINC code: MMs01943003

Type: Ionized
Formula: C₁₅H₁₉FN₃O+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C15H18FN3O/c1-2-18-5-7-19(8-6-18)15(20)14-10-11-9-12(16)3-4-13(11)17-14/h3-4,9-10,17H,2,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2438 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -2.51237	SlogP: 0.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0904846	Sterimol/B1: 2.2328	Sterimol/B2: 3.66144	Sterimol/B3: 4.06493
Sterimol/B4: 6.8482	Sterimol/L: 15.5698

Surface and Volume Properties
Accessible surface: 514.414	Positive charged surface: 342.534	Negative charged surface: 166.553	Volume: 269.875
Hydrophobic surface: 411.243	Hydrophilic surface: 103.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01943002
IBS-ZINC05348353