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MMsINC code: MMs01196542

Type: Ionized
Formula: C₁₅H₂₁FN₃O₂+

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OC)\NCC[NH+]1CCCC1

InChI:

InChI=1/C15H20FN3O2/c1-21-15(17-7-10-19-8-2-3-9-19)18-14(20)12-5-4-6-13(16)11-12/h4-6,11H,2-3,7-10H2,1H3,(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.804 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -2.81077	SlogP: 0.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0269773	Sterimol/B1: 2.46293	Sterimol/B2: 3.14188	Sterimol/B3: 3.47743
Sterimol/B4: 8.25962	Sterimol/L: 17.6539

Surface and Volume Properties
Accessible surface: 573.14	Positive charged surface: 424.367	Negative charged surface: 148.772	Volume: 287.375
Hydrophobic surface: 490.731	Hydrophilic surface: 82.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01196541
COMGENEX-ZINC06733730