MMsINC Database Search


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MMsINC code: MMs00946222

Type: Neutral
Formula: C₂₂H₂₀F₄N₄O

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(cc(n2)C(F)(F)F)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H20F4N4O/c1-31-18-4-2-3-15(13-18)19-14-20(22(24,25)26)28-21(27-19)30-11-9-29(10-12-30)17-7-5-16(23)6-8-17/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)=197.443 kcal/mol

Physical Properties
Molecular Weight: 432.421 g/mol	logS: -6.63749	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0291892	Sterimol/B1: 2.54606	Sterimol/B2: 2.93295	Sterimol/B3: 3.64323
Sterimol/B4: 10.8751	Sterimol/L: 18.6832

Surface and Volume Properties
Accessible surface: 671.985	Positive charged surface: 374.816	Negative charged surface: 291.634	Volume: 374.5
Hydrophobic surface: 512.243	Hydrophilic surface: 159.742

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.