MMsINC Database Search


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MMsINC code: MMs01850018

Type: Neutral
Formula: C₂₂H₂₁FN₄O₂

SMILES:

Fc1ccccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC(C)C

InChI:

InChI=1/C22H21FN4O2/c1-13(2)12-27-21-17(11-14-10-15(29-3)8-9-19(14)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)=101.351 kcal/mol

Physical Properties
Molecular Weight: 392.434 g/mol	logS: -6.74457	SlogP: 4.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0251971	Sterimol/B1: 2.00021	Sterimol/B2: 3.14797	Sterimol/B3: 3.46143
Sterimol/B4: 11.9901	Sterimol/L: 17.8992

Surface and Volume Properties
Accessible surface: 668.335	Positive charged surface: 420.297	Negative charged surface: 236.945	Volume: 369.875
Hydrophobic surface: 560.217	Hydrophilic surface: 108.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.