MMsINC Database Search


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MMsINC code: MMs02164776

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)C1CCN(CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C22H22FN3O/c23-19-8-6-16(7-9-19)21(27)17-10-12-26(13-11-17)15-20-14-24-22(25-20)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0762 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.40222	SlogP: 4.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0963106	Sterimol/B1: 2.51848	Sterimol/B2: 3.21954	Sterimol/B3: 5.57702
Sterimol/B4: 6.47672	Sterimol/L: 19.3044

Surface and Volume Properties
Accessible surface: 643.312	Positive charged surface: 388.967	Negative charged surface: 254.345	Volume: 353.625
Hydrophobic surface: 564.271	Hydrophilic surface: 79.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02164777
MAYBRIDGE-ZINC04302826