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ASINEX-ZINC04454273

MMsINC code: MMs00338284

Type: Ionized
Formula: C₂₂H₂₅FN₅O₂+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C

InChI:

InChI=1/C22H24FN5O2/c1-15(29)28-11-9-27(10-12-28)14-21-25-19-13-18(7-8-20(19)26(21)2)24-22(30)16-3-5-17(23)6-4-16/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -3.86522	SlogP: 1.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0221168	Sterimol/B1: 2.04915	Sterimol/B2: 2.90127	Sterimol/B3: 3.89919
Sterimol/B4: 9.3751	Sterimol/L: 21.1216

Surface and Volume Properties
Accessible surface: 700.667	Positive charged surface: 460.549	Negative charged surface: 240.118	Volume: 392.5
Hydrophobic surface: 582.797	Hydrophilic surface: 117.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00338283
ASINEX-ZINC04454273