MMsINC Database Search


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MMsINC code: MMs00841679

Type: Neutral
Formula: C₂₂H₂₂FN₃

SMILES:

Fc1ccccc1-c1nc(NCCC=2CCCCC=2)c2c(n1)cccc2

InChI:

InChI=1/C22H22FN3/c23-19-12-6-4-10-17(19)22-25-20-13-7-5-11-18(20)21(26-22)24-15-14-16-8-2-1-3-9-16/h4-8,10-13H,1-3,9,14-15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2574 kcal/mol

Physical Properties
Molecular Weight: 347.437 g/mol	logS: -7.19013	SlogP: 5.7383	Reactive groups: 0

Topological Properties
Globularity: 0.0446219	Sterimol/B1: 2.56319	Sterimol/B2: 3.45198	Sterimol/B3: 3.57588
Sterimol/B4: 11.626	Sterimol/L: 15.6629

Surface and Volume Properties
Accessible surface: 629.296	Positive charged surface: 394.26	Negative charged surface: 223.965	Volume: 348.375
Hydrophobic surface: 574.732	Hydrophilic surface: 54.564

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.