MMsINC Database Search


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MMsINC code: MMs00085141

Type: Ionized
Formula: C₁₃H₁₈FN₂O+

SMILES:

Fc1ccc(NC(=O)CC[NH+]2CCCC2)cc1

InChI:

InChI=1/C13H17FN2O/c14-11-3-5-12(6-4-11)15-13(17)7-10-16-8-1-2-9-16/h3-6H,1-2,7-10H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0577 kcal/mol

Physical Properties
Molecular Weight: 237.298 g/mol	logS: -2.18975	SlogP: 0.833	Reactive groups: 0

Topological Properties
Globularity: 0.0350495	Sterimol/B1: 2.69009	Sterimol/B2: 3.11826	Sterimol/B3: 3.36486
Sterimol/B4: 4.81668	Sterimol/L: 16.4863

Surface and Volume Properties
Accessible surface: 481.335	Positive charged surface: 336.783	Negative charged surface: 144.552	Volume: 237.75
Hydrophobic surface: 412.786	Hydrophilic surface: 68.549

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:

MMs00085140
ASINEX-ZINC00176621