MMsINC Database Search


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MMsINC code: MMs01854813

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C22H21FN4O/c1-13(2)12-27-21-17(11-15-9-8-14(3)10-19(15)24-21)20(26-27)25-22(28)16-6-4-5-7-18(16)23/h4-11,13H,12H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5849 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -7.16811	SlogP: 5.20672	Reactive groups: 0

Topological Properties
Globularity: 0.0255241	Sterimol/B1: 2.92105	Sterimol/B2: 3.21793	Sterimol/B3: 3.71505
Sterimol/B4: 10.0654	Sterimol/L: 17.9293

Surface and Volume Properties
Accessible surface: 657.491	Positive charged surface: 385.668	Negative charged surface: 261.628	Volume: 360.75
Hydrophobic surface: 557.148	Hydrophilic surface: 100.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.