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PUBCHEM-ZINC03174561

MMsINC code: MMs03005210

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1cc2c(nccc2)cc1

InChI:

InChI=1/C22H22FN3O2/c23-19-6-3-16(4-7-19)21(26-10-12-28-13-11-26)15-25-22(27)18-5-8-20-17(14-18)2-1-9-24-20/h1-9,14,21H,10-13,15H2,(H,25,27)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2008 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -4.34741	SlogP: 1.8556	Reactive groups: 0

Topological Properties
Globularity: 0.0804493	Sterimol/B1: 3.38857	Sterimol/B2: 4.09122	Sterimol/B3: 4.7795
Sterimol/B4: 5.31017	Sterimol/L: 18.9728

Surface and Volume Properties
Accessible surface: 627.516	Positive charged surface: 422.183	Negative charged surface: 200.686	Volume: 365
Hydrophobic surface: 560.264	Hydrophilic surface: 67.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03005209
PUBCHEM-ZINC03174561