MMsINC Database Search


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MMsINC code: MMs01216752

Type: Neutral
Formula: C₂₃H₂₂F₂N₄O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(F)ccc1

InChI:

InChI=1/C23H22F2N4O/c1-15-16(2)26-21(17-6-5-7-18(24)14-17)27-22(15)28-10-12-29(13-11-28)23(30)19-8-3-4-9-20(19)25/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.891 kcal/mol

Physical Properties
Molecular Weight: 408.452 g/mol	logS: -6.25921	SlogP: 4.00104	Reactive groups: 0

Topological Properties
Globularity: 0.090984	Sterimol/B1: 2.07322	Sterimol/B2: 3.70507	Sterimol/B3: 4.79406
Sterimol/B4: 10.2051	Sterimol/L: 16.8216

Surface and Volume Properties
Accessible surface: 662.204	Positive charged surface: 389.947	Negative charged surface: 266.939	Volume: 380.125
Hydrophobic surface: 606.615	Hydrophilic surface: 55.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.