MMsINC Database Search


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MMsINC code: MMs01198577

Type: Neutral
Formula: C₂₂H₂₀F₂N₄O

SMILES:

Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C22H20F2N4O/c1-15-13-20(26-21(25-15)17-3-2-4-19(24)14-17)27-9-11-28(12-10-27)22(29)16-5-7-18(23)8-6-16/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.212 kcal/mol

Physical Properties
Molecular Weight: 394.425 g/mol	logS: -6.09874	SlogP: 3.69262	Reactive groups: 0

Topological Properties
Globularity: 0.0614379	Sterimol/B1: 2.01114	Sterimol/B2: 3.84978	Sterimol/B3: 4.59927
Sterimol/B4: 9.76903	Sterimol/L: 18.5527

Surface and Volume Properties
Accessible surface: 647.275	Positive charged surface: 373.53	Negative charged surface: 268.805	Volume: 362
Hydrophobic surface: 582.914	Hydrophilic surface: 64.361

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.