MMsINC Database Search


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MMsINC code: MMs01991609

Type: Neutral
Formula: C₂₀H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)CC(C)(C)C

InChI:

InChI=1/C20H22FN3O/c1-13-9-10-24-16(11-13)22-18(14-5-7-15(21)8-6-14)19(24)23-17(25)12-20(2,3)4/h5-11H,12H2,1-4H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.985 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -7.01512	SlogP: 4.24262	Reactive groups: 0

Topological Properties
Globularity: 0.0762313	Sterimol/B1: 2.50185	Sterimol/B2: 3.23994	Sterimol/B3: 3.64725
Sterimol/B4: 11.0599	Sterimol/L: 14.2843

Surface and Volume Properties
Accessible surface: 595.911	Positive charged surface: 378.273	Negative charged surface: 217.638	Volume: 339.125
Hydrophobic surface: 471.186	Hydrophilic surface: 124.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.