MMsINC Database Search


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MMsINC code: MMs00917406

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C22H22FN3O/c1-15-10-12-26(13-11-15)22(27)20-14-24-21(19-5-3-2-4-18(19)20)25-17-8-6-16(23)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.519 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.54069	SlogP: 4.9896	Reactive groups: 0

Topological Properties
Globularity: 0.0988758	Sterimol/B1: 2.21565	Sterimol/B2: 3.95065	Sterimol/B3: 5.78795
Sterimol/B4: 8.1532	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 621.076	Positive charged surface: 384.582	Negative charged surface: 226.915	Volume: 350.875
Hydrophobic surface: 554.142	Hydrophilic surface: 66.934

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.