MMsINC Database Search


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MMsINC code: MMs00900249

Type: Neutral
Formula: C₂₂H₂₁FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C22H21FN4/c1-2-3-13-24-21-20-19(16-7-5-4-6-8-16)14-27(22(20)26-15-25-21)18-11-9-17(23)10-12-18/h4-12,14-15H,2-3,13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3824 kcal/mol

Physical Properties
Molecular Weight: 360.436 g/mol	logS: -7.40585	SlogP: 5.4386	Reactive groups: 0

Topological Properties
Globularity: 0.041832	Sterimol/B1: 3.17536	Sterimol/B2: 3.20659	Sterimol/B3: 4.76989
Sterimol/B4: 7.23634	Sterimol/L: 18.8634

Surface and Volume Properties
Accessible surface: 634.892	Positive charged surface: 402.077	Negative charged surface: 227.679	Volume: 355.625
Hydrophobic surface: 542.287	Hydrophilic surface: 92.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.