MMsINC Database Search


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MMsINC code: MMs00520559

Type: Neutral
Formula: C₂₀H₂₀FN₅O

SMILES:

Fc1ccc(Nc2nc(nc(Oc3cc(ccc3)C)n2)N2CCCC2)cc1

InChI:

InChI=1/C20H20FN5O/c1-14-5-4-6-17(13-14)27-20-24-18(22-16-9-7-15(21)8-10-16)23-19(25-20)26-11-2-3-12-26/h4-10,13H,2-3,11-12H2,1H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6313 kcal/mol

Physical Properties
Molecular Weight: 365.412 g/mol	logS: -6.90714	SlogP: 4.45522	Reactive groups: 0

Topological Properties
Globularity: 0.1191	Sterimol/B1: 2.10922	Sterimol/B2: 6.32607	Sterimol/B3: 6.60742
Sterimol/B4: 6.93024	Sterimol/L: 14.7898

Surface and Volume Properties
Accessible surface: 639.746	Positive charged surface: 421.588	Negative charged surface: 218.158	Volume: 345.875
Hydrophobic surface: 566.3	Hydrophilic surface: 73.446

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