MMsINC Database Search


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MMsINC code: MMs00924346

Type: Neutral
Formula: C₂₃H₂₂F₄N₄O₂

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(cc(n2)C(F)(F)F)-c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C23H22F4N4O2/c1-32-19-8-3-15(13-20(19)33-2)18-14-21(23(25,26)27)29-22(28-18)31-11-9-30(10-12-31)17-6-4-16(24)5-7-17/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.192 kcal/mol

Physical Properties
Molecular Weight: 462.447 g/mol	logS: -6.68787	SlogP: 4.9568	Reactive groups: 0

Topological Properties
Globularity: 0.0261949	Sterimol/B1: 3.15224	Sterimol/B2: 3.42575	Sterimol/B3: 4.89988
Sterimol/B4: 8.34303	Sterimol/L: 20.7583

Surface and Volume Properties
Accessible surface: 720.182	Positive charged surface: 438.302	Negative charged surface: 275.917	Volume: 400
Hydrophobic surface: 552.513	Hydrophilic surface: 167.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.