MMsINC Database Search


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MMsINC code: MMs01817835

Type: Neutral
Formula: C₂₂H₂₂FN₅

SMILES:

Fc1cc2c3ncnc(N4CCN(CC4)c4cccc(C)c4C)c3[nH]c2cc1

InChI:

InChI=1/C22H22FN5/c1-14-4-3-5-19(15(14)2)27-8-10-28(11-9-27)22-21-20(24-13-25-22)17-12-16(23)6-7-18(17)26-21/h3-7,12-13,26H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.962 kcal/mol

Physical Properties
Molecular Weight: 375.451 g/mol	logS: -5.43175	SlogP: 4.19364	Reactive groups: 0

Topological Properties
Globularity: 0.0637325	Sterimol/B1: 2.77449	Sterimol/B2: 4.39789	Sterimol/B3: 5.35677
Sterimol/B4: 6.13945	Sterimol/L: 18.9921

Surface and Volume Properties
Accessible surface: 632.53	Positive charged surface: 404.162	Negative charged surface: 222.671	Volume: 360.5
Hydrophobic surface: 533.448	Hydrophilic surface: 99.082

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.