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MMsINC code: MMs00892481

Type: Ionized
Formula: C₂₀H₂₁F₂N₄O₂+

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCC[NH+]2CCOCC2)ccc1F

InChI:

InChI=1/C20H20F2N4O2/c21-16-3-2-15(12-17(16)22)26-13-24-18-11-14(1-4-19(18)26)20(27)23-5-6-25-7-9-28-10-8-25/h1-4,11-13H,5-10H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.308 kcal/mol

Physical Properties
Molecular Weight: 387.41 g/mol	logS: -4.42352	SlogP: 0.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0314421	Sterimol/B1: 3.21343	Sterimol/B2: 4.11931	Sterimol/B3: 4.45844
Sterimol/B4: 5.13317	Sterimol/L: 20.4715

Surface and Volume Properties
Accessible surface: 640.684	Positive charged surface: 419.191	Negative charged surface: 221.493	Volume: 354.375
Hydrophobic surface: 528.992	Hydrophilic surface: 111.692

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:

MMs00892480
CHEMDIV-ZINC02926257