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CHEMDIV-ZINC00752775

MMsINC code: MMs00858432

Type: Ionized
Formula: C₂₂H₂₃FN₅O₂+

SMILES:

Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C22H22FN5O2/c1-26-10-12-27(13-11-26)22(30)19-15-24-28(18-8-3-2-4-9-18)20(19)25-21(29)16-6-5-7-17(23)14-16/h2-9,14-15H,10-13H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.362 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -4.1775	SlogP: 1.2342	Reactive groups: 0

Topological Properties
Globularity: 0.169817	Sterimol/B1: 2.38883	Sterimol/B2: 5.17988	Sterimol/B3: 6.61654
Sterimol/B4: 8.06821	Sterimol/L: 15.6822

Surface and Volume Properties
Accessible surface: 660.85	Positive charged surface: 427.33	Negative charged surface: 233.52	Volume: 386
Hydrophobic surface: 567.006	Hydrophilic surface: 93.844

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:

MMs00858431
CHEMDIV-ZINC00752775